[(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-fluoro-4-methoxyphenyl)sulfonylcarbamate

C33H50FNO7S — CID 122592927

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-fluoro-4-methoxyphenyl)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(OC)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H50FNO7S/c1-6-22-26-17-20(36)11-14-33(26,4)25-12-15-32(3)23(8-9-24(32)29(25)30(22)37)19(2)13-16-42-31(38)35-43(39,40)21-7-10-28(41-5)27(34)18-21/h7,10,18-20,22-26,29-30,36-37H,6,8-9,11-17H2,1-5H3,(H,35,38)/t19-,20-,22-,23-,24+,25+,26+,29+,30-,32-,33-/m1/s1
InChIKeyICWMNPHVZAHFRT-FGLUYZAHSA-N
MW623.83 g/mol
LogP5.90
Rot. Bonds8

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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)sulfonylcarbamate (PubChem CID 122592927) has the molecular formula C33H50FNO7S and a molecular weight of 623.83 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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)sulfonylcarbamate
PubChem CID122592927
Molecular FormulaC33H50FNO7S
Molecular Weight623.83 g/mol
Exact Mass623.33
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-fluoro-4-methoxyphenyl)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(OC)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H50FNO7S/c1-6-22-26-17-20(36)11-14-33(26,4)25-12-15-32(3)23(8-9-24(32)29(25)30(22)37)19(2)13-16-42-31(38)35-43(39,40)21-7-10-28(41-5)27(34)18-21/h7,10,18-20,22-26,29-30,36-37H,6,8-9,11-17H2,1-5H3,(H,35,38)/t19-,20-,22-,23-,24+,25+,26+,29+,30-,32-,33-/m1/s1
InChIKeyICWMNPHVZAHFRT-FGLUYZAHSA-N
XLogP5.90
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)sulfonylcarbamate (CID 122592927) 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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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(OC)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-fluoro-4-methoxyphenyl)sulfonylcarbamate?
The InChIKey is ICWMNPHVZAHFRT-FGLUYZAHSA-N. The full InChI is InChI=1S/C33H50FNO7S/c1-6-22-26-17-20(36)11-14-33(26,4)25-12-15-32(3)23(8-9-24(32)29(25)30(22)37)19(2)13-16-42-31(38)35-43(39,40)21-7-10-28(41-5)27(34)18-21/h7,10,18-20,22-26,29-30,36-37H,6,8-9,11-17H2,1-5H3,(H,35,38)/t19-,20-,22-,23-,24+,25+,26+,29+,30-,32-,33-/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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)sulfonylcarbamate has a molecular weight of 623.83 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluoro-4-methoxyphenyl)sulfonylcarbamate is sourced from PubChem (CID 122592927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).