14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate

• ChemBase ID: 105490
• Molecular Formular: C25H28O3
• Molecular Mass: 376.48802
• Monoisotopic Mass: 376.20384476
• SMILES: CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CCC2O
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C
• InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3
• InChIKey: UYIFTLBWAOGQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
• IUPAC Traditional name: estradiol benzoate
• Synonyms: Ovasterol-beta; Progynon-beta; Benovocylin; Dimenformon benzoate; β-ESTRADIOL-3-BENZOATE

Database IDs

• CAS Number: 50-50-0
• EC Number: 200-043-7
• PubChem SID: 162093653
• PubChem CID: 3262

CALCULATED PROPERTIES

• Acid pKa: 19.377693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.710502
• LogD (pH = 7.4): 5.710502
• Log P: 5.710502
• Molar Refractivity: 109.7267 cm^3
• Polarizability: 42.859024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 191-196°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KG4050000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190411

Crystalline