[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate

C20H29NO5S — CID 10046235

IUPAC[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)[C@@H](O)CC1C2CC[C@]2(C)CCCCC12
InChIInChI=1S/C20H29NO5S/c1-20-7-4-3-5-16(20)14-9-17(22)15-11-19(26-27(21,23)24)18(25-2)10-13(15)12(14)6-8-20/h10-12,14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24)/t12?,14?,16?,17-,20-/m0/s1
InChIKeyDFPOHULXBRWOLQ-GKPULXPASA-N
MW395.52 g/mol
LogP3.40
Rot. Bonds3

About [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate

[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate (PubChem CID 10046235) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate.

Molecular Properties

Compound Name[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
PubChem CID10046235
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)[C@@H](O)CC1C2CC[C@]2(C)CCCCC12
InChIInChI=1S/C20H29NO5S/c1-20-7-4-3-5-16(20)14-9-17(22)15-11-19(26-27(21,23)24)18(25-2)10-13(15)12(14)6-8-20/h10-12,14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24)/t12?,14?,16?,17-,20-/m0/s1
InChIKeyDFPOHULXBRWOLQ-GKPULXPASA-N
XLogP3.40
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate with MolForge

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Related Compounds

[(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
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[(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
[(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
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate?
The IUPAC name of [(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) is [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate.
What is the SMILES notation for [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate?
The canonical SMILES for [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)[C@@H](O)CC1C2CC[C@]2(C)CCCCC12.
What is the InChIKey of [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate?
The InChIKey is DFPOHULXBRWOLQ-GKPULXPASA-N. The full InChI is InChI=1S/C20H29NO5S/c1-20-7-4-3-5-16(20)14-9-17(22)15-11-19(26-27(21,23)24)18(25-2)10-13(15)12(14)6-8-20/h10-12,14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24)/t12?,14?,16?,17-,20-/m0/s1.
What are the key properties of [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate?
[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate has a molecular weight of 395.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate is sourced from PubChem (CID 10046235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).