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

C35H35F5O2S — CID 88985642

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

(11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88985642) has the molecular formula C35H35F5O2S and a molecular weight of 614.72 g/mol. Its IUPAC name is (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88985642
• Molecular Formula: C35H35F5O2S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.23
• IUPAC Name: (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CSc1ccc(/C=C/c2ccc([C@H]3CC4(C)C(CCC4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
• InChI: InChI=1S/C35H35F5O2S/c1-32-20-29(23-9-5-21(6-10-23)3-4-22-7-13-26(43-2)14-8-22)31-27-16-12-25(41)19-24(27)11-15-28(31)30(32)17-18-33(32,42)34(36,37)35(38,39)40/h3-10,13-14,19,28-30,42H,11-12,15-18,20H2,1-2H3/b4-3+/t28?,29-,30?,32?,33?/m1/s1
• InChIKey: GKUPAIZDEBISGB-MICCFWAOSA-N
• XLogP: 9.41
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 88985642) is (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CSc1ccc(/C=C/c2ccc([C@H]3CC4(C)C(CCC4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.

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

The InChIKey is GKUPAIZDEBISGB-MICCFWAOSA-N. The full InChI is InChI=1S/C35H35F5O2S/c1-32-20-29(23-9-5-21(6-10-23)3-4-22-7-13-26(43-2)14-8-22)31-27-16-12-25(41)19-24(27)11-15-28(31)30(32)17-18-33(32,42)34(36,37)35(38,39)40/h3-10,13-14,19,28-30,42H,11-12,15-18,20H2,1-2H3/b4-3+/t28?,29-,30?,32?,33?/m1/s1.

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

(11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 614.72 g/mol, XLogP of 9.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88985642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).