(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C35H46ClF5O2S — CID 15460180

IUPAC(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCSc1ccccc1Cl)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H46ClF5O2S/c1-31-17-14-25(42)22-24(31)21-23(11-7-5-3-4-6-10-20-44-29-13-9-8-12-28(29)36)30-26(31)15-18-32(2)27(30)16-19-33(32,43)34(37,38)35(39,40)41/h8-9,12-13,22-23,26-27,30,43H,3-7,10-11,14-21H2,1-2H3/t23-,26+,27+,30-,31+,32+,33+/m1/s1
InChIKeyBYUVXSQYZDLTKS-ZPODFAPCSA-N
MW661.26 g/mol
LogP10.85
Rot. Bonds11

About (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15460180) has the molecular formula C35H46ClF5O2S and a molecular weight of 661.26 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15460180
Molecular FormulaC35H46ClF5O2S
Molecular Weight661.26 g/mol
Exact Mass660.28
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCSc1ccccc1Cl)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H46ClF5O2S/c1-31-17-14-25(42)22-24(31)21-23(11-7-5-3-4-6-10-20-44-29-13-9-8-12-28(29)36)30-26(31)15-18-32(2)27(30)16-19-33(32,43)34(37,38)35(39,40)41/h8-9,12-13,22-23,26-27,30,43H,3-7,10-11,14-21H2,1-2H3/t23-,26+,27+,30-,31+,32+,33+/m1/s1
InChIKeyBYUVXSQYZDLTKS-ZPODFAPCSA-N
XLogP10.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.26
LogP ≤ 510.85
H-Bond Donors ≤ 51
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 (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15460180) is (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCSc1ccccc1Cl)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BYUVXSQYZDLTKS-ZPODFAPCSA-N. The full InChI is InChI=1S/C35H46ClF5O2S/c1-31-17-14-25(42)22-24(31)21-23(11-7-5-3-4-6-10-20-44-29-13-9-8-12-28(29)36)30-26(31)15-18-32(2)27(30)16-19-33(32,43)34(37,38)35(39,40)41/h8-9,12-13,22-23,26-27,30,43H,3-7,10-11,14-21H2,1-2H3/t23-,26+,27+,30-,31+,32+,33+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 661.26 g/mol, XLogP of 10.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-7-[8-(2-chlorophenyl)sulfanyloctyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).