15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,6,14-triol

• ChemBase ID: 104856
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4O)C1CCC2O
• Canonical SMILES: OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2O)O
• InChI: InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3
• InChIKey: QOZFCKXEVSGWGS-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-5,6,14-triol
• IUPAC Traditional name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,6,14-triol
• Synonyms: 1,3,5[10]-Estratriene-3,4,17 β-triol; 3,4,17 β-Trihydroxy-1,3,5[10]-estratriene; 4-HYDROXYESTRADIOL

Database IDs

• CAS Number: 5976-61-4
• PubChem SID: 162093069
• PubChem CID: 1743

CALCULATED PROPERTIES

• Acid pKa: 9.694773
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4419084
• LogD (pH = 7.4): 3.439752
• Log P: 3.441936
• Molar Refractivity: 81.8856 cm^3
• Polarizability: 31.912842 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C

Safety Information

• Storage Condition: 0°C, Protect from light, Avoid excess heat
• RTECS: KG7676000

DETAILS

MP Biomedicals - 02157437

(1,3,5[10]-Estratriene-3,4,17β-triol; 3,4,17β-Trihydroxy-1,3,5[10]-estratriene)