119473
  -OEChem-05302104202D

 69 72  0     1  0  0  0  0  0999 V2000
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    6.1847   -3.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.1645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -2.7269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4586   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4613    1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848    1.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8611    2.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 59  1  0  0  0  0
  2 17  1  0  0  0  0
  2 62  1  0  0  0  0
 25  3  1  6  0  0  0
  3 66  1  0  0  0  0
  4 29  1  0  0  0  0
  4 69  1  0  0  0  0
  5 29  2  0  0  0  0
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  6  9  1  0  0  0  0
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  6 30  1  1  0  0  0
  7  8  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
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 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
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 11 22  1  0  0  0  0
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 12 34  1  1  0  0  0
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 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
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 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAAAQAAEAAABAAHI6PSPgAAAAAAAAADAAAYAADCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[(3<I>R</I>,5<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6,7-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKPMWHFRUGMUKF-JDDNAIEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
408.28757437

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O5

> <PUBCHEM_MOLECULAR_WEIGHT>
408.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.28757437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
10  23  5
11  33  6
12  34  5
17  2  3
22  27  6
25  3  6
6  30  5
7  31  6
8  20  5
9  32  6

$$$$
