[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate

C32H47F2NO6S — CID 122592932

IUPAC[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4ccc(F)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H47F2NO6S/c1-5-21-25-16-19(36)10-13-32(25,4)24-11-14-31(3)22(7-8-23(31)28(24)29(21)37)18(2)12-15-41-30(38)35-42(39,40)20-6-9-26(33)27(34)17-20/h6,9,17-19,21-25,28-29,36-37H,5,7-8,10-16H2,1-4H3,(H,35,38)/t18-,19-,21-,22-,23+,24+,25+,28+,29-,31-,32-/m1/s1
InChIKeyGBJWQOTXIORYFO-WJGRNCJXSA-N
MW611.79 g/mol
LogP6.03
Rot. Bonds7

About [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate (PubChem CID 122592932) has the molecular formula C32H47F2NO6S and a molecular weight of 611.79 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate
PubChem CID122592932
Molecular FormulaC32H47F2NO6S
Molecular Weight611.79 g/mol
Exact Mass611.31
IUPAC Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4ccc(F)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H47F2NO6S/c1-5-21-25-16-19(36)10-13-32(25,4)24-11-14-31(3)22(7-8-23(31)28(24)29(21)37)18(2)12-15-41-30(38)35-42(39,40)20-6-9-26(33)27(34)17-20/h6,9,17-19,21-25,28-29,36-37H,5,7-8,10-16H2,1-4H3,(H,35,38)/t18-,19-,21-,22-,23+,24+,25+,28+,29-,31-,32-/m1/s1
InChIKeyGBJWQOTXIORYFO-WJGRNCJXSA-N
XLogP6.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate?
The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate (CID 122592932) is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate.
What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate?
The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4ccc(F)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate?
The InChIKey is GBJWQOTXIORYFO-WJGRNCJXSA-N. The full InChI is InChI=1S/C32H47F2NO6S/c1-5-21-25-16-19(36)10-13-32(25,4)24-11-14-31(3)22(7-8-23(31)28(24)29(21)37)18(2)12-15-41-30(38)35-42(39,40)20-6-9-26(33)27(34)17-20/h6,9,17-19,21-25,28-29,36-37H,5,7-8,10-16H2,1-4H3,(H,35,38)/t18-,19-,21-,22-,23+,24+,25+,28+,29-,31-,32-/m1/s1.
What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate?
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate has a molecular weight of 611.79 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,4-difluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 122592932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).