(11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H38O2S — CID 118312064

About (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118312064) has the molecular formula C34H38O2S and a molecular weight of 510.74 g/mol. Its IUPAC name is (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 118312064
• Molecular Formula: C34H38O2S
• Molecular Weight: 510.74 g/mol
• Exact Mass: 510.26
• IUPAC Name: (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CSc1ccc(/C=C/c2ccc([C@H]3C[C@@]4(C)C(CCC4(C)O)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
• InChI: InChI=1S/C34H38O2S/c1-33-21-30(24-10-6-22(7-11-24)4-5-23-8-14-27(37-3)15-9-23)32-28-17-13-26(35)20-25(28)12-16-29(32)31(33)18-19-34(33,2)36/h4-11,14-15,20,29-31,36H,12-13,16-19,21H2,1-3H3/b5-4+/t29?,30-,31?,33+,34?/m1/s1
• InChIKey: QNFDXZDZOVCZKO-LXOVHTARSA-N
• XLogP: 8.23
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.74
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 118312064) is (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CSc1ccc(/C=C/c2ccc([C@H]3C[C@@]4(C)C(CCC4(C)O)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.

What is the InChIKey of (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is QNFDXZDZOVCZKO-LXOVHTARSA-N. The full InChI is InChI=1S/C34H38O2S/c1-33-21-30(24-10-6-22(7-11-24)4-5-23-8-14-27(37-3)15-9-23)32-28-17-13-26(35)20-25(28)12-16-29(32)31(33)18-19-34(33,2)36/h4-11,14-15,20,29-31,36H,12-13,16-19,21H2,1-3H3/b5-4+/t29?,30-,31?,33+,34?/m1/s1.

What are the key properties of (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 510.74 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).