(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C32H49F3O3S — CID 118443903

About (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 118443903) has the molecular formula C32H49F3O3S and a molecular weight of 570.80 g/mol. Its IUPAC name is (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 118443903
• Molecular Formula: C32H49F3O3S
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.34
• IUPAC Name: (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCCC(F)(F)F)C3C1CCC2O
• InChI: InChI=1S/C32H49F3O3S/c1-31-18-16-27-26-13-12-25(36)22-24(26)21-23(30(27)28(31)14-15-29(31)37)11-7-5-3-2-4-6-9-19-39(38)20-10-8-17-32(33,34)35/h12-13,22-23,27-30,36-37H,2-11,14-21H2,1H3
• InChIKey: OIQOHUBRVMLWOH-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 118443903) is (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCCC(F)(F)F)C3C1CCC2O.

What is the InChIKey of (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is OIQOHUBRVMLWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49F3O3S/c1-31-18-16-27-26-13-12-25(36)22-24(26)21-23(30(27)28(31)14-15-29(31)37)11-7-5-3-2-4-6-9-19-39(38)20-10-8-17-32(33,34)35/h12-13,22-23,27-30,36-37H,2-11,14-21H2,1H3.

What are the key properties of (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 570.80 g/mol, XLogP of 8.44, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 118443903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).