[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate

C23H31NO6S — CID 10003862

IUPAC[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate
SMILESCC[C@]12CCC3c4cc(OC)c(OS(=O)(=O)NC(C)=O)cc4CCC3C1CCCC2=O
InChIInChI=1S/C23H31NO6S/c1-4-23-11-10-16-17(19(23)6-5-7-22(23)26)9-8-15-12-21(20(29-3)13-18(15)16)30-31(27,28)24-14(2)25/h12-13,16-17,19H,4-11H2,1-3H3,(H,24,25)/t16?,17?,19?,23-/m0/s1
InChIKeyWUNJONCJAAOUNM-KEUPOLSOSA-N
MW449.57 g/mol
LogP3.66
Rot. Bonds5

About [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate

[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate (PubChem CID 10003862) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate.

Molecular Properties

Compound Name[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate
PubChem CID10003862
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate
SMILESCC[C@]12CCC3c4cc(OC)c(OS(=O)(=O)NC(C)=O)cc4CCC3C1CCCC2=O
InChIInChI=1S/C23H31NO6S/c1-4-23-11-10-16-17(19(23)6-5-7-22(23)26)9-8-15-12-21(20(29-3)13-18(15)16)30-31(27,28)24-14(2)25/h12-13,16-17,19H,4-11H2,1-3H3,(H,24,25)/t16?,17?,19?,23-/m0/s1
InChIKeyWUNJONCJAAOUNM-KEUPOLSOSA-N
XLogP3.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate with MolForge

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Related Compounds

[(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
[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
CID 10454783
[(4bS,6aS,10aS,10bR)-6a-ethyl-3,7-dimethoxy-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 66968840
[(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
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
[(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 87336664
[(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,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
[(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)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864

Frequently Asked Questions

What is the IUPAC name of [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate?
The IUPAC name of [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate (CID 10003862) is [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate.
What is the SMILES notation for [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate?
The canonical SMILES for [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate is CC[C@]12CCC3c4cc(OC)c(OS(=O)(=O)NC(C)=O)cc4CCC3C1CCCC2=O.
What is the InChIKey of [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate?
The InChIKey is WUNJONCJAAOUNM-KEUPOLSOSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-4-23-11-10-16-17(19(23)6-5-7-22(23)26)9-8-15-12-21(20(29-3)13-18(15)16)30-31(27,28)24-14(2)25/h12-13,16-17,19H,4-11H2,1-3H3,(H,24,25)/t16?,17?,19?,23-/m0/s1.
What are the key properties of [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate?
[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate has a molecular weight of 449.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate is sourced from PubChem (CID 10003862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).