(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C34H50F5NO2S — CID 57241782

IUPAC(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]1(O)CC[C@H]2[C@@H]3[C@H](CCCCCN4CCCC4CSCCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C34H50F5NO2S/c1-31-15-12-28-27-11-10-26(41)21-24(27)20-23(30(28)29(31)13-16-32(31,2)42)8-4-3-5-17-40-18-6-9-25(40)22-43-19-7-14-33(35,36)34(37,38)39/h10-11,21,23,25,28-30,41-42H,3-9,12-20,22H2,1-2H3/t23-,25?,28-,29+,30-,31+,32+/m1/s1
InChIKeyJMTPBEQJEKPESC-GDFLFBRWSA-N
MW631.84 g/mol
LogP8.96
Rot. Bonds12

About (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57241782) has the molecular formula C34H50F5NO2S and a molecular weight of 631.84 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID57241782
Molecular FormulaC34H50F5NO2S
Molecular Weight631.84 g/mol
Exact Mass631.35
IUPAC Name(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]1(O)CC[C@H]2[C@@H]3[C@H](CCCCCN4CCCC4CSCCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C34H50F5NO2S/c1-31-15-12-28-27-11-10-26(41)21-24(27)20-23(30(28)29(31)13-16-32(31,2)42)8-4-3-5-17-40-18-6-9-25(40)22-43-19-7-14-33(35,36)34(37,38)39/h10-11,21,23,25,28-30,41-42H,3-9,12-20,22H2,1-2H3/t23-,25?,28-,29+,30-,31+,32+/m1/s1
InChIKeyJMTPBEQJEKPESC-GDFLFBRWSA-N
XLogP8.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-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 (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 57241782) is (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]1(O)CC[C@H]2[C@@H]3[C@H](CCCCCN4CCCC4CSCCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is JMTPBEQJEKPESC-GDFLFBRWSA-N. The full InChI is InChI=1S/C34H50F5NO2S/c1-31-15-12-28-27-11-10-26(41)21-24(27)20-23(30(28)29(31)13-16-32(31,2)42)8-4-3-5-17-40-18-6-9-25(40)22-43-19-7-14-33(35,36)34(37,38)39/h10-11,21,23,25,28-30,41-42H,3-9,12-20,22H2,1-2H3/t23-,25?,28-,29+,30-,31+,32+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 631.84 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57241782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).