Pregna-1,4-diene-3,20-dione, 21-(acetylthio)-16,17-[butylidenebis(oxy)]-11-hydroxy-, [11I(2),16I+/-(S)]-

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Basic information

CAS: 119137-95-0
Standard SMILES: CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC(C)=O)O1
InChIKey: DQMUULZYQHVSHG-PKWIODHKSA-N
Molecular formula: C27H36O6S
Average molar mass: 488.6 g/mol
Monoisotopic mass: 488.22326004

Names & identifiers

Preferred name: Pregna-1,4-diene-3,20-dione, 21-(acetylthio)-16,17-[butylidenebis(oxy)]-11-hydroxy-, [11I(2),16I+/-(S)]-
IUPAC: S-[2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] ethanethioate

Names & synonyms

DTXSID401114806119137-95-0Pregna-1,4-diene-3,20-dione, 21-(acetylthio)-16,17-[butylidenebis(oxy)]-11-hydroxy-, [11I(2),16I+/-(S)]-S-{2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-5-Hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl} ethanethioate

Database identifiers

CAS: 119137-95-0
PubChem CID: 165340499
DTXSID: DTXSID401114806

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 115 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 972

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Compound notes

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