[(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

C20H25NO4S — CID 70002572

IUPAC[(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
SMILESC=C1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OS(=O)(=O)NC)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C20H25NO4S/c1-12-10-18(22)20(2)9-8-16-15-7-5-14(25-26(23,24)21-3)11-13(15)4-6-17(16)19(12)20/h5,7,11,16-17,19,21H,1,4,6,8-10H2,2-3H3/t16-,17-,19+,20-/m1/s1
InChIKeyUFZHSCZBMYHXPL-IZBJGVDFSA-N
MW375.49 g/mol
LogP3.12
Rot. Bonds3

About [(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

[(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 (PubChem CID 70002572) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70002572
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(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
SMILESC=C1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OS(=O)(=O)NC)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C20H25NO4S/c1-12-10-18(22)20(2)9-8-16-15-7-5-14(25-26(23,24)21-3)11-13(15)4-6-17(16)19(12)20/h5,7,11,16-17,19,21H,1,4,6,8-10H2,2-3H3/t16-,17-,19+,20-/m1/s1
InChIKeyUFZHSCZBMYHXPL-IZBJGVDFSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.12
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

[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 57114822
[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
CID 70305262
[(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
[(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
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propyl sulfate
CID 22295519
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
CID 71195738
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
CID 134877905
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
CID 21158686
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OS(=O)(=O)NC)cc4CC[C@H]3[C@H]12.
What is the InChIKey of [(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?
The InChIKey is UFZHSCZBMYHXPL-IZBJGVDFSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-12-10-18(22)20(2)9-8-16-15-7-5-14(25-26(23,24)21-3)11-13(15)4-6-17(16)19(12)20/h5,7,11,16-17,19,21H,1,4,6,8-10H2,2-3H3/t16-,17-,19+,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 375.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70002572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).