(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one

C29H30O3 — CID 139772826

IUPAC(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C(C)=C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C29H30O3/c1-5-29(32)17(2)14-26-24-12-10-21-15-22(31)11-13-23(21)27(24)25(16-28(26,29)4)20-8-6-19(7-9-20)18(3)30/h1,6-9,14-15,24-26,32H,10-13,16H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1
InChIKeyXHAHTVOVTGXUTO-GCNJZUOMSA-N
MW426.56 g/mol
LogP5.32
Rot. Bonds2

About (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139772826) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID139772826
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C(C)=C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C29H30O3/c1-5-29(32)17(2)14-26-24-12-10-21-15-22(31)11-13-23(21)27(24)25(16-28(26,29)4)20-8-6-19(7-9-20)18(3)30/h1,6-9,14-15,24-26,32H,10-13,16H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1
InChIKeyXHAHTVOVTGXUTO-GCNJZUOMSA-N
XLogP5.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one (CID 139772826) is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)C(C)=C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XHAHTVOVTGXUTO-GCNJZUOMSA-N. The full InChI is InChI=1S/C29H30O3/c1-5-29(32)17(2)14-26-24-12-10-21-15-22(31)11-13-23(21)27(24)25(16-28(26,29)4)20-8-6-19(7-9-20)18(3)30/h1,6-9,14-15,24-26,32H,10-13,16H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 426.56 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139772826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).