[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate

C33H46F2O5S — CID 163297739

IUPAC[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C(F)(F)S(=O)(=O)c4ccccc4)C4C[C@@H](OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46F2O5S/c1-20(36)24-12-13-25-23-19-28(33(34,35)41(38,39)22-10-8-7-9-11-22)27-18-21(40-29(37)30(2,3)4)14-16-32(27,6)26(23)15-17-31(24,25)5/h7-11,21,23-28H,12-19H2,1-6H3/t21-,23-,24+,25-,26-,27?,28?,31+,32+/m0/s1
InChIKeyCKCOHNSTZXLSMR-KLURNUHHSA-N
MW592.79 g/mol
LogP7.49
Rot. Bonds5

About [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate (PubChem CID 163297739) has the molecular formula C33H46F2O5S and a molecular weight of 592.79 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
PubChem CID163297739
Molecular FormulaC33H46F2O5S
Molecular Weight592.79 g/mol
Exact Mass592.30
IUPAC Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C(F)(F)S(=O)(=O)c4ccccc4)C4C[C@@H](OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46F2O5S/c1-20(36)24-12-13-25-23-19-28(33(34,35)41(38,39)22-10-8-7-9-11-22)27-18-21(40-29(37)30(2,3)4)14-16-32(27,6)26(23)15-17-31(24,25)5/h7-11,21,23-28H,12-19H2,1-6H3/t21-,23-,24+,25-,26-,27?,28?,31+,32+/m0/s1
InChIKeyCKCOHNSTZXLSMR-KLURNUHHSA-N
XLogP7.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate (CID 163297739) is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C(F)(F)S(=O)(=O)c4ccccc4)C4C[C@@H](OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?
The InChIKey is CKCOHNSTZXLSMR-KLURNUHHSA-N. The full InChI is InChI=1S/C33H46F2O5S/c1-20(36)24-12-13-25-23-19-28(33(34,35)41(38,39)22-10-8-7-9-11-22)27-18-21(40-29(37)30(2,3)4)14-16-32(27,6)26(23)15-17-31(24,25)5/h7-11,21,23-28H,12-19H2,1-6H3/t21-,23-,24+,25-,26-,27?,28?,31+,32+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate has a molecular weight of 592.79 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-[benzenesulfonyl(difluoro)methyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163297739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).