15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 102435
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2O
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3
• InChIKey: VOXZDWNPVJITMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol; 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: estradiol
• Synonyms: 1,3,5(10)-Estratriene-3,17 β-diol; 17β-Estradiol; Dihydrofolliculin; β-ESTRADIOL

Database IDs

• CAS Number: 50-28-2
• EC Number: 200-023-8
• PubChem SID: 162088187
• PubChem CID: 450

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7454948
• LogD (pH = 7.4): 3.7449908
• Log P: 3.7455013
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 31.30958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145;173-179 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS: KG2975000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53; S:28-45-53-36/37/39

DETAILS

MP Biomedicals - 02194564

Cell Culture Reagent
γ-Irradiated
Precipitable by Digitonin.
Crystalline

MP Biomedicals - 02101656

Precipitable by Digitonin.
Crystalline

MP Biomedicals - 02194565

Cell Culture Reagent
Precipitable by Digitonin.
Crystalline