[(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

C22H33NO5S — CID 66968840

IUPAC[(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
SMILESCC[C@]12CC[C@@H]3c4cc(OC)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCCC2OC
InChIInChI=1S/C22H33NO5S/c1-4-22-11-10-15-16(18(22)6-5-7-21(22)27-3)9-8-14-12-20(28-29(23,24)25)19(26-2)13-17(14)15/h12-13,15-16,18,21H,4-11H2,1-3H3,(H2,23,24,25)/t15-,16+,18-,21?,22-/m0/s1
InChIKeyJRIGZRFREOTMCY-IUNAXQSXSA-N
MW423.58 g/mol
LogP3.93
Rot. Bonds5

About [(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

[(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 (PubChem CID 66968840) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66968840
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name[(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
SMILESCC[C@]12CC[C@@H]3c4cc(OC)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCCC2OC
InChIInChI=1S/C22H33NO5S/c1-4-22-11-10-15-16(18(22)6-5-7-21(22)27-3)9-8-14-12-20(28-29(23,24)25)19(26-2)13-17(14)15/h12-13,15-16,18,21H,4-11H2,1-3H3,(H2,23,24,25)/t15-,16+,18-,21?,22-/m0/s1
InChIKeyJRIGZRFREOTMCY-IUNAXQSXSA-N
XLogP3.93
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173141390
[(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
[(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
[(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
[(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
[(13S,17Z)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754953
[(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
[(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-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[(6aS)-6a-ethyl-3-methoxy-7-oxo-4b,5,6,8,9,10,10a,10b,11,12-decahydrochrysen-2-yl] N-acetylsulfamate
CID 10003862
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@]12CC[C@@H]3c4cc(OC)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCCC2OC.
What is the InChIKey of [(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?
The InChIKey is JRIGZRFREOTMCY-IUNAXQSXSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-4-22-11-10-15-16(18(22)6-5-7-21(22)27-3)9-8-14-12-20(28-29(23,24)25)19(26-2)13-17(14)15/h12-13,15-16,18,21H,4-11H2,1-3H3,(H2,23,24,25)/t15-,16+,18-,21?,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 423.58 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66968840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).