(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H38O2 — CID 166881940

IUPAC(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(/C=C\C=C(/C)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C21)C1CC1
InChIInChI=1S/C31H38O2/c1-5-16-31(33)17-15-28-26-13-11-23-18-24(32)12-14-25(23)29(26)27(19-30(28,31)4)21(3)8-6-7-20(2)22-9-10-22/h6-8,18,22,26-28,33H,2,9-15,17,19H2,1,3-4H3/b7-6-,21-8+/t26-,27+,28-,30-,31-/m0/s1
InChIKeySGBMREFKORSEGY-FHILPQCUSA-N
MW442.64 g/mol
LogP6.64
Rot. Bonds4

About (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 166881940) has the molecular formula C31H38O2 and a molecular weight of 442.64 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID166881940
Molecular FormulaC31H38O2
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Name(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(/C=C\C=C(/C)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C21)C1CC1
InChIInChI=1S/C31H38O2/c1-5-16-31(33)17-15-28-26-13-11-23-18-24(32)12-14-25(23)29(26)27(19-30(28,31)4)21(3)8-6-7-20(2)22-9-10-22/h6-8,18,22,26-28,33H,2,9-15,17,19H2,1,3-4H3/b7-6-,21-8+/t26-,27+,28-,30-,31-/m0/s1
InChIKeySGBMREFKORSEGY-FHILPQCUSA-N
XLogP6.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 144902583
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129306999
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 129307047
(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307029
N-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methanesulfonamide
CID 129307105
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 122599084

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 166881940) is (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C(/C=C\C=C(/C)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C21)C1CC1.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SGBMREFKORSEGY-FHILPQCUSA-N. The full InChI is InChI=1S/C31H38O2/c1-5-16-31(33)17-15-28-26-13-11-23-18-24(32)12-14-25(23)29(26)27(19-30(28,31)4)21(3)8-6-7-20(2)22-9-10-22/h6-8,18,22,26-28,33H,2,9-15,17,19H2,1,3-4H3/b7-6-,21-8+/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 442.64 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166881940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).