(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C32H47F5O3S — CID 87627357

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H47F5O3S/c1-29-18-14-26-25-13-11-24(38)22-23(25)10-12-27(26)28(29)15-19-30(29,39)16-7-5-3-2-4-6-8-20-41(40)21-9-17-31(33,34)32(35,36)37/h11,13,22,26-28,38-39H,2-10,12,14-21H2,1H3/t26-,27-,28+,29+,30-,41?/m1/s1
InChIKeyMGUYXBMKVRRTAU-GQWDGMPBSA-N
MW606.78 g/mol
LogP8.83
Rot. Bonds14

About (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87627357) has the molecular formula C32H47F5O3S and a molecular weight of 606.78 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID87627357
Molecular FormulaC32H47F5O3S
Molecular Weight606.78 g/mol
Exact Mass606.32
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H47F5O3S/c1-29-18-14-26-25-13-11-24(38)22-23(25)10-12-27(26)28(29)15-19-30(29,39)16-7-5-3-2-4-6-8-20-41(40)21-9-17-31(33,34)32(35,36)37/h11,13,22,26-28,38-39H,2-10,12,14-21H2,1H3/t26-,27-,28+,29+,30-,41?/m1/s1
InChIKeyMGUYXBMKVRRTAU-GQWDGMPBSA-N
XLogP8.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 87627357) is (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MGUYXBMKVRRTAU-GQWDGMPBSA-N. The full InChI is InChI=1S/C32H47F5O3S/c1-29-18-14-26-25-13-11-24(38)22-23(25)10-12-27(26)28(29)15-19-30(29,39)16-7-5-3-2-4-6-8-20-41(40)21-9-17-31(33,34)32(35,36)37/h11,13,22,26-28,38-39H,2-10,12,14-21H2,1H3/t26-,27-,28+,29+,30-,41?/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 606.78 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87627357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).