17-Hydroxyestra-1(10),2,4-trien-3-yl benzoatato--3,20-dioxopregn-4-en-17-yl hexanoatato (1/1)

HCID 169869

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Basic information

CAS: 37218-07-8
Standard SMILES: CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC[C@@H]2O
InChIKey: HQIVZEFPJVFEEY-BHKQTLOYSA-N
Molecular formula: C52H68O7
Average molar mass: 805.1 g/mol
Monoisotopic mass: 804.4965045

Names & identifiers

Preferred name: 17-Hydroxyestra-1(10),2,4-trien-3-yl benzoatato--3,20-dioxopregn-4-en-17-yl hexanoatato (1/1)
IUPAC: [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate;[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Names & synonyms

17-Hydroxyestra-1(10),2,4-trien-3-yl benzoatato--3,20-dioxopregn-4-en-17-yl hexanoatato (1/1)DTXSID00958395(8xi,9xi,14xi)-17beta-Hydroxyestra-1(10),2,4-trien-3-yl benzoate--3,20-dioxopregn-4-en-17-yl hexanoate (1/1)[(8R,9S,10R,13S,14S,17R)-17-Acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate;[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Database identifiers

CAS: 37218-07-8
PubChem CID: 169869
DTXSID: DTXSID00958395

Properties

Computed structural properties

Topological polar surface area: 107 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 59
Formal charge: 0
Complexity: 1,380

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