[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate

C21H27NO4S — CID 57114822

IUPAC[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
SMILESC=C1CC[C@@]2(C)CCC3c4ccc(OS(=O)(=O)NC(C)=O)cc4CCC3C12
InChIInChI=1S/C21H27NO4S/c1-13-8-10-21(3)11-9-18-17-7-5-16(26-27(24,25)22-14(2)23)12-15(17)4-6-19(18)20(13)21/h5,7,12,18-20H,1,4,6,8-11H2,2-3H3,(H,22,23)/t18?,19?,20?,21-/m0/s1
InChIKeyBUUAOXMNRKIGDW-FNNAPWSISA-N
MW389.52 g/mol
LogP3.86
Rot. Bonds3

About [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate

[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate (PubChem CID 57114822) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate.

Molecular Properties

Compound Name[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
PubChem CID57114822
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
SMILESC=C1CC[C@@]2(C)CCC3c4ccc(OS(=O)(=O)NC(C)=O)cc4CCC3C12
InChIInChI=1S/C21H27NO4S/c1-13-8-10-21(3)11-9-18-17-7-5-16(26-27(24,25)22-14(2)23)12-15(17)4-6-19(18)20(13)21/h5,7,12,18-20H,1,4,6,8-11H2,2-3H3,(H,22,23)/t18?,19?,20?,21-/m0/s1
InChIKeyBUUAOXMNRKIGDW-FNNAPWSISA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(8R,9S,13S,14R)-13-methyl-15-methylidene-17-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] N-methylsulfamate
CID 70002572
[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
CID 10454783
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 20589389
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400
methyl (1R,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 7279709
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 67414045
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597

Frequently Asked Questions

What is the IUPAC name of [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The IUPAC name of [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate (CID 57114822) is [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate.
What is the SMILES notation for [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The canonical SMILES for [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate is C=C1CC[C@@]2(C)CCC3c4ccc(OS(=O)(=O)NC(C)=O)cc4CCC3C12.
What is the InChIKey of [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
The InChIKey is BUUAOXMNRKIGDW-FNNAPWSISA-N. The full InChI is InChI=1S/C21H27NO4S/c1-13-8-10-21(3)11-9-18-17-7-5-16(26-27(24,25)22-14(2)23)12-15(17)4-6-19(18)20(13)21/h5,7,12,18-20H,1,4,6,8-11H2,2-3H3,(H,22,23)/t18?,19?,20?,21-/m0/s1.
What are the key properties of [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate?
[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate has a molecular weight of 389.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate is sourced from PubChem (CID 57114822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).