(7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one

C32H43F5O3S — CID 143089086

About (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one

(7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one (PubChem CID 143089086) has the molecular formula C32H43F5O3S and a molecular weight of 602.75 g/mol. Its IUPAC name is (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 143089086
• Molecular Formula: C32H43F5O3S
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.29
• IUPAC Name: (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
• SMILES: C=C1C(=O)CC2C3C(CCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
• InChI: InChI=1S/C32H43F5O3S/c1-21-28(39)20-27-29-22(18-23-19-24(38)11-12-25(23)26(29)13-15-30(21,27)2)10-7-5-3-4-6-8-16-41(40)17-9-14-31(33,34)32(35,36)37/h11-12,19,22,26-27,29,38H,1,3-10,13-18,20H2,2H3
• InChIKey: YAJUWSOTVDTXLO-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one (CID 143089086) is (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one is C=C1C(=O)CC2C3C(CCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.

What is the InChIKey of (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is YAJUWSOTVDTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F5O3S/c1-21-28(39)20-27-29-22(18-23-19-24(38)11-12-25(23)26(29)13-15-30(21,27)2)10-7-5-3-4-6-8-16-41(40)17-9-14-31(33,34)32(35,36)37/h11-12,19,22,26-27,29,38H,1,3-10,13-18,20H2,2H3.

What are the key properties of (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one?

(7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 602.75 g/mol, XLogP of 8.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 143089086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).