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

C32H47F5O3S — CID 44570726

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H47F5O3S/c1-30-21-23(29-25-14-12-24(38)20-22(25)11-13-26(29)27(30)15-16-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-17-31(33,34)32(35,36)37/h12,14,20,23,26-29,38-39H,2-11,13,15-19,21H2,1H3/t23-,26-,27-,28-,29+,30-,41?/m0/s1
InChIKeyGLJFFZDAMFZFTM-FXFJOQCXSA-N
MW606.78 g/mol
LogP8.68
Rot. Bonds14

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

(8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44570726) has the molecular formula C32H47F5O3S and a molecular weight of 606.78 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID44570726
Molecular FormulaC32H47F5O3S
Molecular Weight606.78 g/mol
Exact Mass606.32
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H47F5O3S/c1-30-21-23(29-25-14-12-24(38)20-22(25)11-13-26(29)27(30)15-16-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-17-31(33,34)32(35,36)37/h12,14,20,23,26-29,38-39H,2-11,13,15-19,21H2,1H3/t23-,26-,27-,28-,29+,30-,41?/m0/s1
InChIKeyGLJFFZDAMFZFTM-FXFJOQCXSA-N
XLogP8.68
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 ≤ 58.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 44570726) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GLJFFZDAMFZFTM-FXFJOQCXSA-N. The full InChI is InChI=1S/C32H47F5O3S/c1-30-21-23(29-25-14-12-24(38)20-22(25)11-13-26(29)27(30)15-16-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-17-31(33,34)32(35,36)37/h12,14,20,23,26-29,38-39H,2-11,13,15-19,21H2,1H3/t23-,26-,27-,28-,29+,30-,41?/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 606.78 g/mol, XLogP of 8.68, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 44570726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).