[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

C19H26N2O5S — CID 152759241

IUPAC[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H26N2O5S/c1-19-6-3-4-15(19)13-8-16(21-22)14-10-18(26-27(20,23)24)17(25-2)9-12(14)11(13)5-7-19/h9-11,13,15,22H,3-8H2,1-2H3,(H2,20,23,24)/t11-,13-,15+,19+/m1/s1
InChIKeyLLIUJGWVTBVILI-YVOWVQIISA-N
MW394.49 g/mol
LogP3.16
Rot. Bonds3

About [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 152759241) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID152759241
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H26N2O5S/c1-19-6-3-4-15(19)13-8-16(21-22)14-10-18(26-27(20,23)24)17(25-2)9-12(14)11(13)5-7-19/h9-11,13,15,22H,3-8H2,1-2H3,(H2,20,23,24)/t11-,13-,15+,19+/m1/s1
InChIKeyLLIUJGWVTBVILI-YVOWVQIISA-N
XLogP3.16
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 87635076
[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 10046235
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 91586559
[(4bS,6aS,7E,10aS,10bR)-3-methoxy-7-methoxyimino-6a-methyl-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] sulfamate
CID 87218555
[(6aS,7R)-7-fluoro-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 10069396
[(9S,13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 89367583
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 46196910
[(13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 23646377
N-(5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 131881394
[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 68959927
(6Z,8S,9S,13R,14R,17S)-2-ethoxy-6-hydroxyimino-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 93475837

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 152759241) is [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is LLIUJGWVTBVILI-YVOWVQIISA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-19-6-3-4-15(19)13-8-16(21-22)14-10-18(26-27(20,23)24)17(25-2)9-12(14)11(13)5-7-19/h9-11,13,15,22H,3-8H2,1-2H3,(H2,20,23,24)/t11-,13-,15+,19+/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 394.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 152759241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).