Estriol benzoate diacetate

Base Information

• Chemical Name: Estriol benzoate diacetate
• CAS No.: 2508-47-6
• Molecular Formula: C29H32 O6
• Molecular Weight: 476.56
• UNII: 64EY62BBUA
• DSSTox Substance ID: DTXSID8057697
• Nikkaji Number: J28.128J
• Wikipedia: Estriol_acetate_benzoate
• Wikidata: Q24884620
• Mol file: 2508-47-6.mol

Synonyms:ESTRIOL ACETATE BENZOATE;2508-47-6;estriol benzoate diacetate;Estriol diacetate benzoate;Estriol 3-benzoate 16,17-diacetate;UNII-64EY62BBUA;64EY62BBUA;[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;Estriol diacetate benzoate (JAN);ESTRA-1,3,5(10)-TRIENE-3,16-alpha,17-beta-TRIOL, 3-BENZOATE, 16,17-DIACETATE;ESTRIOL DIACETATE BENZOATE [JAN];DTXSID8057697;Holin (TN);SCHEMBL5711620;CHEBI:188896;C29H32O6;C29-H32-O6;ESTRIOL DIACETATE BENZOATE [WHO-DD];ESTRIOL, 16,17-DIACETATE BENZOATE;ESTRIOL, 16,17-DIACETATE 3-BENZOATE;D01989;Q24884620;(16alpha, 17beta)-Estra-1,3,5(10)-triene-3,16,17-triol 16,17-diacetate 3-benzoate;3-BENZOYLOXY-16.ALPHA.,17.BETA.-DIACETOXY-ESTRANE-1,3,5(10)-TRIENE;ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 16,17-DIACETATE 3-BENZOATE

Chemical Property of Estriol benzoate diacetate

Chemical Property:

• Vapor Pressure: 2.14E-13mmHg at 25°C
• Boiling Point: 578.9°Cat760mmHg
• Flash Point: 245.7°C
• PSA: 78.90000
• Density: 1.24g/cm³
• LogP: 5.23520
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 476.21988874
• Heavy Atom Count: 35
• Complexity: 818

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5
• Isomeric SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5