[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate

C23H33NO4S — CID 10454783

IUPAC[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
SMILESCCc1cc2c(cc1OS(=O)(=O)NC(C)=O)CCC1C2CC[C@]2(C)CCCCC12
InChIInChI=1S/C23H33NO4S/c1-4-16-13-20-17(14-22(16)28-29(26,27)24-15(2)25)8-9-19-18(20)10-12-23(3)11-6-5-7-21(19)23/h13-14,18-19,21H,4-12H2,1-3H3,(H,24,25)/t18?,19?,21?,23-/m0/s1
InChIKeyGQIIIKRFOBVZPX-IDDCVJCYSA-N
MW419.59 g/mol
LogP4.64
Rot. Bonds4

About [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate

[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate (PubChem CID 10454783) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate.

Molecular Properties

Compound Name[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
PubChem CID10454783
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
SMILESCCc1cc2c(cc1OS(=O)(=O)NC(C)=O)CCC1C2CC[C@]2(C)CCCCC12
InChIInChI=1S/C23H33NO4S/c1-4-16-13-20-17(14-22(16)28-29(26,27)24-15(2)25)8-9-19-18(20)10-12-23(3)11-6-5-7-21(19)23/h13-14,18-19,21H,4-12H2,1-3H3,(H,24,25)/t18?,19?,21?,23-/m0/s1
InChIKeyGQIIIKRFOBVZPX-IDDCVJCYSA-N
XLogP4.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 10003862
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CID 67414045
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid
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CID 67803168
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 68518924
ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 58636533
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
[(13R)-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 57114822
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CID 173075604
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
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Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate?
The IUPAC name of [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate (CID 10454783) is [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate.
What is the SMILES notation for [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate?
The canonical SMILES for [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate is CCc1cc2c(cc1OS(=O)(=O)NC(C)=O)CCC1C2CC[C@]2(C)CCCCC12.
What is the InChIKey of [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate?
The InChIKey is GQIIIKRFOBVZPX-IDDCVJCYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-4-16-13-20-17(14-22(16)28-29(26,27)24-15(2)25)8-9-19-18(20)10-12-23(3)11-6-5-7-21(19)23/h13-14,18-19,21H,4-12H2,1-3H3,(H,24,25)/t18?,19?,21?,23-/m0/s1.
What are the key properties of [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate?
[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate has a molecular weight of 419.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate is sourced from PubChem (CID 10454783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).