[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate

C35H55NO7S — CID 140899597

IUPAC[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(O[C@H](C)CC)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H55NO7S/c1-7-22(4)43-24-9-11-25(12-10-24)44(40,41)36-33(39)42-20-21(3)27-13-14-28-31-29(16-18-34(27,28)5)35(6)17-15-23(37)19-30(35)26(8-2)32(31)38/h9-12,21-23,26-32,37-38H,7-8,13-20H2,1-6H3,(H,36,39)/t21-,22-,23-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyQKBNPQUJECMOGQ-HULFGMNPSA-N
MW633.89 g/mol
LogP6.54
Rot. Bonds9

About [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate

[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate (PubChem CID 140899597) has the molecular formula C35H55NO7S and a molecular weight of 633.89 g/mol. Its IUPAC name is [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
PubChem CID140899597
Molecular FormulaC35H55NO7S
Molecular Weight633.89 g/mol
Exact Mass633.37
IUPAC Name[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(O[C@H](C)CC)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H55NO7S/c1-7-22(4)43-24-9-11-25(12-10-24)44(40,41)36-33(39)42-20-21(3)27-13-14-28-31-29(16-18-34(27,28)5)35(6)17-15-23(37)19-30(35)26(8-2)32(31)38/h9-12,21-23,26-32,37-38H,7-8,13-20H2,1-6H3,(H,36,39)/t21-,22-,23-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyQKBNPQUJECMOGQ-HULFGMNPSA-N
XLogP6.54
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate with MolForge

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Related Compounds

[(2S)-2-[(3R,6R,7R,13R)-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]propyl] N-(4-hydroxyphenyl)sulfonylcarbamate
CID 145164953
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
[(2S)-2-[(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]propyl] N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]sulfonylcarbamate
CID 122592835
[(2S)-2-[(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]propyl] N-(4-cyclohexylphenyl)sulfonylcarbamate
CID 122592823
[(2S)-2-[(3R,6R,7R,8S)-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]propyl] N-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate
CID 145165130
[(2S)-2-[(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]propyl] N-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate
CID 122592832
[(2S)-2-[(3S,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]propyl] N-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate
CID 140899648
[(3R)-3-[(3R,6R,7R,8R,9S,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-(4-fluorophenyl)sulfonylcarbamate
CID 122596489
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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]pentyl] N-(4-methylphenyl)sulfonylcarbamate
CID 146221174
[(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-pyridin-4-ylsulfonylcarbamate
CID 122592903
[(2S)-2-[(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]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate
CID 140899705
[(2S)-2-[(3R,6R,7R,9S,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]propyl] N-cyclohexylsulfonylcarbamate
CID 122596471

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate?
The IUPAC name of [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate (CID 140899597) is [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate.
What is the SMILES notation for [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate?
The canonical SMILES for [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(O[C@H](C)CC)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate?
The InChIKey is QKBNPQUJECMOGQ-HULFGMNPSA-N. The full InChI is InChI=1S/C35H55NO7S/c1-7-22(4)43-24-9-11-25(12-10-24)44(40,41)36-33(39)42-20-21(3)27-13-14-28-31-29(16-18-34(27,28)5)35(6)17-15-23(37)19-30(35)26(8-2)32(31)38/h9-12,21-23,26-32,37-38H,7-8,13-20H2,1-6H3,(H,36,39)/t21-,22-,23-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1.
What are the key properties of [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate?
[(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate has a molecular weight of 633.89 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(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]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate is sourced from PubChem (CID 140899597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).