17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C34H54O3S — CID 142333003

IUPAC17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)CCC(CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H54O3S/c1-32(2,3)20-18-28(38(36,37)27-9-7-6-8-10-27)14-11-24-13-16-30-29-15-12-25-23-26(35)17-21-34(25,5)31(29)19-22-33(24,30)4/h6-10,24-26,28-31,35H,11-23H2,1-5H3
InChIKeyWQMKJXAMXWNHOZ-UHFFFAOYSA-N
MW542.87 g/mol
LogP8.46
Rot. Bonds7

About 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142333003) has the molecular formula C34H54O3S and a molecular weight of 542.87 g/mol. Its IUPAC name is 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID142333003
Molecular FormulaC34H54O3S
Molecular Weight542.87 g/mol
Exact Mass542.38
IUPAC Name17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)CCC(CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H54O3S/c1-32(2,3)20-18-28(38(36,37)27-9-7-6-8-10-27)14-11-24-13-16-30-29-15-12-25-23-26(35)17-21-34(25,5)31(29)19-22-33(24,30)4/h6-10,24-26,28-31,35H,11-23H2,1-5H3
InChIKeyWQMKJXAMXWNHOZ-UHFFFAOYSA-N
XLogP8.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

17-(4-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332453
(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen
CID 167490459
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098332
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451808
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230763
(17S)-17-(3-cyclopentylpropyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455217
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170095991
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760

Frequently Asked Questions

What is the IUPAC name of 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142333003) is 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(C)CCC(CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is WQMKJXAMXWNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O3S/c1-32(2,3)20-18-28(38(36,37)27-9-7-6-8-10-27)14-11-24-13-16-30-29-15-12-25-23-26(35)17-21-34(25,5)31(29)19-22-33(24,30)4/h6-10,24-26,28-31,35H,11-23H2,1-5H3.
What are the key properties of 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 542.87 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142333003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).