Aldozone

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Basic information

CAS: 39394-35-9
Standard SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.CC(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VFGZWUKITSORMK-FXFKJASFSA-N
Molecular formula: C35H48ClN3O8S3
Average molar mass: 770.4 g/mol
Monoisotopic mass: 769.2292067

Names & identifiers

Preferred name: Aldozone
IUPAC: 6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
English name: Aldozone
Molecular formula: C35H48ClN3O8S3
Molecular weight: 770.41892

Names & synonyms

Aldozone39394-35-9Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-, mixt. with 6-chloro-3,4-dihydro-3-(2-methylpropyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxideSCHEMBL305006156-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ^{6},2,4-benzothiadiazine-7-sulfonamideS-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate

Database identifiers

CAS: 39394-35-9
PubChem CID: 56841126

Properties

Computed structural properties

Topological polar surface area: 221 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Rotatable bonds: 5
Heavy atoms: 50
Formal charge: 0
Complexity: 1,400

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Compound notes

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