17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H34F4O2S — CID 123416898

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

17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123416898) has the molecular formula C33H34F4O2S and a molecular weight of 570.69 g/mol. Its IUPAC name is 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 123416898
• Molecular Formula: C33H34F4O2S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.22
• IUPAC Name: 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(F)(F)C(F)(F)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4ccc(S)cc4)cc3)CC21C
• InChI: InChI=1S/C33H34F4O2S/c1-30-18-27(21-5-3-19(4-6-21)20-7-11-24(40)12-8-20)29-25-14-10-23(38)17-22(25)9-13-26(29)28(30)15-16-32(30,39)33(36,37)31(2,34)35/h3-8,11-12,17,26-28,39-40H,9-10,13-16,18H2,1-2H3
• InChIKey: UQWRFPQPLIXEDL-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 37.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 123416898) is 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(F)(F)C(F)(F)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4ccc(S)cc4)cc3)CC21C.

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

The InChIKey is UQWRFPQPLIXEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O2S/c1-30-18-27(21-5-3-19(4-6-21)20-7-11-24(40)12-8-20)29-25-14-10-23(38)17-22(25)9-13-26(29)28(30)15-16-32(30,39)33(36,37)31(2,34)35/h3-8,11-12,17,26-28,39-40H,9-10,13-16,18H2,1-2H3.

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

17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 570.69 g/mol, XLogP of 8.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123416898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).