[(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

C36H54F2N2O6S — CID 122592832

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-(4,4-difluoropiperidin-1-yl)phenyl]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(N5CCC(F)(F)CC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H54F2N2O6S/c1-5-26-30-20-24(41)12-14-35(30,4)29-13-15-34(3)27(10-11-28(34)31(29)32(26)42)22(2)21-46-33(43)39-47(44,45)25-8-6-23(7-9-25)40-18-16-36(37,38)17-19-40/h6-9,22,24,26-32,41-42H,5,10-21H2,1-4H3,(H,39,43)/t22-,24-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyBFAFYPAZUBHABB-FZQAURDXSA-N
MW680.90 g/mol
LogP6.60
Rot. Bonds7

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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate (PubChem CID 122592832) has the molecular formula C36H54F2N2O6S and a molecular weight of 680.90 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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate
PubChem CID122592832
Molecular FormulaC36H54F2N2O6S
Molecular Weight680.90 g/mol
Exact Mass680.37
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-(4,4-difluoropiperidin-1-yl)phenyl]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(N5CCC(F)(F)CC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H54F2N2O6S/c1-5-26-30-20-24(41)12-14-35(30,4)29-13-15-34(3)27(10-11-28(34)31(29)32(26)42)22(2)21-46-33(43)39-47(44,45)25-8-6-23(7-9-25)40-18-16-36(37,38)17-19-40/h6-9,22,24,26-32,41-42H,5,10-21H2,1-4H3,(H,39,43)/t22-,24-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyBFAFYPAZUBHABB-FZQAURDXSA-N
XLogP6.60
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 56.60
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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate with MolForge

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Related Compounds

[(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,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-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
CID 140899597
[(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
[(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
[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-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-(azetidin-1-yl)phenyl]sulfonylcarbamate
CID 145165156
[(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-[(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
[(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
[(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-(1-methylpyrazol-4-yl)sulfonylcarbamate
CID 122592912

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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate (CID 122592832) 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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]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(N5CCC(F)(F)CC5)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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate?
The InChIKey is BFAFYPAZUBHABB-FZQAURDXSA-N. The full InChI is InChI=1S/C36H54F2N2O6S/c1-5-26-30-20-24(41)12-14-35(30,4)29-13-15-34(3)27(10-11-28(34)31(29)32(26)42)22(2)21-46-33(43)39-47(44,45)25-8-6-23(7-9-25)40-18-16-36(37,38)17-19-40/h6-9,22,24,26-32,41-42H,5,10-21H2,1-4H3,(H,39,43)/t22-,24-,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-(4,4-difluoropiperidin-1-yl)phenyl]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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate has a molecular weight of 680.90 g/mol, XLogP of 6.60, 7 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-(4,4-difluoropiperidin-1-yl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 122592832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).