beta-Estradiol diacetate
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Basic information
- CAS
3434-88-6- Standard SMILES
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(C)=O)CCC12- InChIKey
VQHQLBARMFAKSV-UHFFFAOYSA-N- Molecular formula
- C22H28O4
- Average molar mass
- 356.5 g/mol
Names & identifiers
- Preferred name
- beta-Estradiol diacetate
- IUPAC
- (3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
- English name
- Estradiol diacetate
- Molecular formula
- C22H28O4
- Molecular weight
- 356.46
Names & synonyms
.beta.-Estradiol diacetatebeta-Estradiol diacetate17.beta.-Estradiol diacetateEstradiol-3,17.beta.-diacetateEstra-1,3,5(10)-triene-3,17-diol (17.beta.)-, diacetate17|A-EstradiolDiacetateMLS002695914CHEMBL1713935SCHEMBL29616163VQHQLBARMFAKSV-UHFFFAOYSA-NNSC106559SMR001562105
Show more names
NSC 106559Estradiol, diacetateoestradiol diacetate17β-Estradiol diacetateEstradiol-3,17-diacetate(17β)-Estradiol diacetate17-BETA-ESTRADIOL DIACETATEEstradiol-3,17beta-diacetateBETA-ESTRADIOL 3,17-DIACETATE
Estra-1,5(10)-triene-3,17-diol (17.beta.)-, diacetate
Database identifiers
- CAS
3434-88-6- PubChem CID
- 3264
- ChEMBL
CHEMBL1713935
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 572
Physicochemical properties
- Melting point
- 127 · 127-129 °C
- Boiling point
- 463.4 · 463.4±45.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- FDA UNII
- 43 EU3CQ8P · X43EU3CQ8P
- NIST Chemistry Reference
- 3 · 3,17Beta-diacetoxyestra-1,3,5(10)-triene(3434-88-6)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40-48
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 40-48
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H351
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
UsesEstradiol (E888000) derivative. An estrogen.
Related reactions
3 records
Compound notes
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