17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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

C35H52F2O5S — CID 134451750

IUPAC17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(CC(CC3(O)CCC(OC(F)F)CC3)S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C35H52F2O5S/c1-33-16-12-25(38)20-23(33)8-10-29-30-11-9-24(34(30,2)17-15-31(29)33)21-28(43(40,41)27-6-4-3-5-7-27)22-35(39)18-13-26(14-19-35)42-32(36)37/h3-7,23-26,28-32,38-39H,8-22H2,1-2H3
InChIKeyLYADLDWUUWZVDO-UHFFFAOYSA-N
MW622.86 g/mol
LogP7.54
Rot. Bonds8

About 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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

17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 (PubChem CID 134451750) has the molecular formula C35H52F2O5S and a molecular weight of 622.86 g/mol. Its IUPAC name is 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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.

Molecular Properties

Compound Name17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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
PubChem CID134451750
Molecular FormulaC35H52F2O5S
Molecular Weight622.86 g/mol
Exact Mass622.35
IUPAC Name17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(CC(CC3(O)CCC(OC(F)F)CC3)S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C35H52F2O5S/c1-33-16-12-25(38)20-23(33)8-10-29-30-11-9-24(34(30,2)17-15-31(29)33)21-28(43(40,41)27-6-4-3-5-7-27)22-35(39)18-13-26(14-19-35)42-32(36)37/h3-7,23-26,28-32,38-39H,8-22H2,1-2H3
InChIKeyLYADLDWUUWZVDO-UHFFFAOYSA-N
XLogP7.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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?
The IUPAC name of 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 134451750) is 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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.
What is the SMILES notation for 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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?
The canonical SMILES for 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 is CC12CCC(O)CC1CCC1C2CCC2(C)C(CC(CC3(O)CCC(OC(F)F)CC3)S(=O)(=O)c3ccccc3)CCC12.
What is the InChIKey of 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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?
The InChIKey is LYADLDWUUWZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52F2O5S/c1-33-16-12-25(38)20-23(33)8-10-29-30-11-9-24(34(30,2)17-15-31(29)33)21-28(43(40,41)27-6-4-3-5-7-27)22-35(39)18-13-26(14-19-35)42-32(36)37/h3-7,23-26,28-32,38-39H,8-22H2,1-2H3.
What are the key properties of 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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?
17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 has a molecular weight of 622.86 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 is sourced from PubChem (CID 134451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).