(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C55H86O5 — CID 159025114

IUPAC(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(O)[C@@H](C)CCCC(C)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC[C@H](C)C(=O)O)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H44O2.C27H42O3/c1-18(20(3)29)7-6-8-19(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,4)26(23)14-16-28(24,25)5;1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h10,18-19,21,24-26,29H,3,6-9,11-17H2,1-2,4-5H3;9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t18-,19?,21?,24+,25?,26?,27-,28+;17?,18-,19?,22+,23?,24?,26-,27+/m00/s1
InChIKeyJUELQSFMALWVOO-QEHRYKDBSA-N
MW827.29 g/mol
LogP14.31
Rot. Bonds12

About (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 159025114) has the molecular formula C55H86O5 and a molecular weight of 827.29 g/mol. Its IUPAC name is (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID159025114
Molecular FormulaC55H86O5
Molecular Weight827.29 g/mol
Exact Mass826.65
IUPAC Name(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(O)[C@@H](C)CCCC(C)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC[C@H](C)C(=O)O)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H44O2.C27H42O3/c1-18(20(3)29)7-6-8-19(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,4)26(23)14-16-28(24,25)5;1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h10,18-19,21,24-26,29H,3,6-9,11-17H2,1-2,4-5H3;9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t18-,19?,21?,24+,25?,26?,27-,28+;17?,18-,19?,22+,23?,24?,26-,27+/m00/s1
InChIKeyJUELQSFMALWVOO-QEHRYKDBSA-N
XLogP14.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.29
LogP ≤ 514.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(2S,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 171119016
[(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
CID 177376311
10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 157010203
(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid
CID 102577415
(5S,9R,10S,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22811045
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 24900484
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11143799
(3aS,3bS,5aR,6R,8aR,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 93232982
(5R,9S,10S,13R,14S,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162869687
(5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50900844

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 159025114) is (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(O)[C@@H](C)CCCC(C)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC[C@H](C)C(=O)O)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JUELQSFMALWVOO-QEHRYKDBSA-N. The full InChI is InChI=1S/C28H44O2.C27H42O3/c1-18(20(3)29)7-6-8-19(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,4)26(23)14-16-28(24,25)5;1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h10,18-19,21,24-26,29H,3,6-9,11-17H2,1-2,4-5H3;9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t18-,19?,21?,24+,25?,26?,27-,28+;17?,18-,19?,22+,23?,24?,26-,27+/m00/s1.
What are the key properties of (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 827.29 g/mol, XLogP of 14.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159025114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).