1,4-Dihydroxyestra-1,3,5(10)-trien-17-one diacetate

HCID 20101

Notes Reactions

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Basic information

CAS: 4147-06-2
Standard SMILES: CC(=O)Oc1cc2c(c(OC(C)=O)c1)C1CCC3(C)C(=O)CCC3C1CC2
InChIKey: WVDGQSUGVZLSHZ-UHFFFAOYSA-N
Molecular formula: C22H26O5
Average molar mass: 370.4 g/mol
Monoisotopic mass: 370.17802393

Names & identifiers

Preferred name: 1,4-Dihydroxyestra-1,3,5(10)-trien-17-one diacetate
IUPAC: (1-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

Names & synonyms

1,4-Dihydroxyestra-1,3,5(10)-trien-17-one diacetate4147-06-2BRN 3176385DTXSID90961732ESTRA-1,3,5(10)-TRIEN-17-ONE, 1,4-DIHYDROXY-, DIACETATE4-08-00-02400 (Beilstein Handbook Reference)17-Oxoestra-1(10),2,4-triene-1,3-diyl diacetate

Database identifiers

CAS: 4147-06-2
PubChem CID: 20101
DTXSID: DTXSID90961732

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 643

Related reactions

2 records

New reaction record

HRID 813308As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 952019As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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