[(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-(2-fluorophenyl)sulfonylcarbamate

C32H48FNO6S — CID 122592902

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-(2-fluorophenyl)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)c4ccccc4F)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H48FNO6S/c1-5-21-25-18-20(35)12-15-32(25,4)24-13-16-31(3)22(10-11-23(31)28(24)29(21)36)19(2)14-17-40-30(37)34-41(38,39)27-9-7-6-8-26(27)33/h6-9,19-25,28-29,35-36H,5,10-18H2,1-4H3,(H,34,37)/t19-,20-,21-,22-,23+,24+,25+,28+,29-,31-,32-/m1/s1
InChIKeyZEUMHDQWNOCALL-ZNQCURSTSA-N
MW593.80 g/mol
LogP5.89
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-(2-fluorophenyl)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-(2-fluorophenyl)sulfonylcarbamate (PubChem CID 122592902) has the molecular formula C32H48FNO6S and a molecular weight of 593.80 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-(2-fluorophenyl)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-(2-fluorophenyl)sulfonylcarbamate
PubChem CID122592902
Molecular FormulaC32H48FNO6S
Molecular Weight593.80 g/mol
Exact Mass593.32
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-(2-fluorophenyl)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)c4ccccc4F)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H48FNO6S/c1-5-21-25-18-20(35)12-15-32(25,4)24-13-16-31(3)22(10-11-23(31)28(24)29(21)36)19(2)14-17-40-30(37)34-41(38,39)27-9-7-6-8-26(27)33/h6-9,19-25,28-29,35-36H,5,10-18H2,1-4H3,(H,34,37)/t19-,20-,21-,22-,23+,24+,25+,28+,29-,31-,32-/m1/s1
InChIKeyZEUMHDQWNOCALL-ZNQCURSTSA-N
XLogP5.89
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 55.89
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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)sulfonylcarbamate (CID 122592902) 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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)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)c4ccccc4F)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-(2-fluorophenyl)sulfonylcarbamate?
The InChIKey is ZEUMHDQWNOCALL-ZNQCURSTSA-N. The full InChI is InChI=1S/C32H48FNO6S/c1-5-21-25-18-20(35)12-15-32(25,4)24-13-16-31(3)22(10-11-23(31)28(24)29(21)36)19(2)14-17-40-30(37)34-41(38,39)27-9-7-6-8-26(27)33/h6-9,19-25,28-29,35-36H,5,10-18H2,1-4H3,(H,34,37)/t19-,20-,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-(2-fluorophenyl)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-(2-fluorophenyl)sulfonylcarbamate has a molecular weight of 593.80 g/mol, XLogP of 5.89, 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-(2-fluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 122592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).