[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate

C37H57NO7S — CID 140899596

IUPAC[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate
SMILESCCCC1(C)CCCc2cc(S(=O)(=O)NC(=O)OC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)ccc2O1
InChIInChI=1S/C37H57NO7S/c1-6-15-35(3)16-7-8-24-19-27(9-12-32(24)45-35)46(42,43)38-34(41)44-22-23(2)28-10-11-29-33-30(14-18-37(28,29)5)36(4)17-13-26(39)20-25(36)21-31(33)40/h9,12,19,23,25-26,28-31,33,39-40H,6-8,10-11,13-18,20-22H2,1-5H3,(H,38,41)/t23-,25+,26-,28-,29+,30+,31-,33+,35?,36+,37-/m1/s1
InChIKeyDKMVWFHPYXNSHX-QGKRLUQVSA-N
MW659.93 g/mol
LogP7.00
Rot. Bonds7

About [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate

[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate (PubChem CID 140899596) has the molecular formula C37H57NO7S and a molecular weight of 659.93 g/mol. Its IUPAC name is [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate
PubChem CID140899596
Molecular FormulaC37H57NO7S
Molecular Weight659.93 g/mol
Exact Mass659.39
IUPAC Name[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate
SMILESCCCC1(C)CCCc2cc(S(=O)(=O)NC(=O)OC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)ccc2O1
InChIInChI=1S/C37H57NO7S/c1-6-15-35(3)16-7-8-24-19-27(9-12-32(24)45-35)46(42,43)38-34(41)44-22-23(2)28-10-11-29-33-30(14-18-37(28,29)5)36(4)17-13-26(39)20-25(36)21-31(33)40/h9,12,19,23,25-26,28-31,33,39-40H,6-8,10-11,13-18,20-22H2,1-5H3,(H,38,41)/t23-,25+,26-,28-,29+,30+,31-,33+,35?,36+,37-/m1/s1
InChIKeyDKMVWFHPYXNSHX-QGKRLUQVSA-N
XLogP7.00
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.93
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate with MolForge

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Related Compounds

[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-ethoxyphenyl)sulfonylcarbamate
CID 140899719
[(2S)-2-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate;[(2S)-2-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamate
CID 159330727
[(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 146245188
[(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,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,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,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
[(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
[(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
methyl 4-(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)-2-methylpentanoate
CID 73408913

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate?
The IUPAC name of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate (CID 140899596) is [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate.
What is the SMILES notation for [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate?
The canonical SMILES for [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate is CCCC1(C)CCCc2cc(S(=O)(=O)NC(=O)OC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)ccc2O1.
What is the InChIKey of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate?
The InChIKey is DKMVWFHPYXNSHX-QGKRLUQVSA-N. The full InChI is InChI=1S/C37H57NO7S/c1-6-15-35(3)16-7-8-24-19-27(9-12-32(24)45-35)46(42,43)38-34(41)44-22-23(2)28-10-11-29-33-30(14-18-37(28,29)5)36(4)17-13-26(39)20-25(36)21-31(33)40/h9,12,19,23,25-26,28-31,33,39-40H,6-8,10-11,13-18,20-22H2,1-5H3,(H,38,41)/t23-,25+,26-,28-,29+,30+,31-,33+,35?,36+,37-/m1/s1.
What are the key properties of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate?
[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate has a molecular weight of 659.93 g/mol, XLogP of 7.00, 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,7R,8R,9S,10S,13R,14S,17R)-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-[(2-methyl-2-propyl-4,5-dihydro-3H-1-benzoxepin-7-yl)sulfonyl]carbamate is sourced from PubChem (CID 140899596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).