(7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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

C35H47F5O3S — CID 15460179

IUPAC(7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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](CCCCCCCCS(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H47F5O3S/c1-31-18-15-26(41)23-25(31)22-24(12-8-5-3-4-6-11-21-44(43)27-13-9-7-10-14-27)30-28(31)16-19-32(2)29(30)17-20-33(32,42)34(36,37)35(38,39)40/h7,9-10,13-14,23-24,28-30,42H,3-6,8,11-12,15-22H2,1-2H3/t24-,28+,29+,30-,31+,32+,33+,44?/m1/s1
InChIKeyQHSRNCZQBXHHPH-WPRWZNNISA-N
MW642.82 g/mol
LogP9.21
Rot. Bonds11

About (7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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 15460179) has the molecular formula C35H47F5O3S and a molecular weight of 642.82 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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 CID15460179
Molecular FormulaC35H47F5O3S
Molecular Weight642.82 g/mol
Exact Mass642.32
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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](CCCCCCCCS(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H47F5O3S/c1-31-18-15-26(41)23-25(31)22-24(12-8-5-3-4-6-11-21-44(43)27-13-9-7-10-14-27)30-28(31)16-19-32(2)29(30)17-20-33(32,42)34(36,37)35(38,39)40/h7,9-10,13-14,23-24,28-30,42H,3-6,8,11-12,15-22H2,1-2H3/t24-,28+,29+,30-,31+,32+,33+,44?/m1/s1
InChIKeyQHSRNCZQBXHHPH-WPRWZNNISA-N
XLogP9.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 59.21
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-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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 15460179) is (7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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](CCCCCCCCS(=O)c1ccccc1)[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-(benzenesulfinyl)octyl]-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 QHSRNCZQBXHHPH-WPRWZNNISA-N. The full InChI is InChI=1S/C35H47F5O3S/c1-31-18-15-26(41)23-25(31)22-24(12-8-5-3-4-6-11-21-44(43)27-13-9-7-10-14-27)30-28(31)16-19-32(2)29(30)17-20-33(32,42)34(36,37)35(38,39)40/h7,9-10,13-14,23-24,28-30,42H,3-6,8,11-12,15-22H2,1-2H3/t24-,28+,29+,30-,31+,32+,33+,44?/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-7-[8-(benzenesulfinyl)octyl]-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-(benzenesulfinyl)octyl]-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 642.82 g/mol, XLogP of 9.21, 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-(benzenesulfinyl)octyl]-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 15460179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).