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

• ChemBase ID: 104859
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4O)C1CCC2=O
• Canonical SMILES: O=C1CCC2C1(C)CCC1C2CCc2c1ccc(c2O)O
• InChI: InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3
• InChIKey: XQZVQQZZOVBNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: 5,6-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
• Synonyms: 3,4-Dihydroxy-1,3,5[10]-estratrien-17-one; 1,3,5[10]-Estratriene-3,4-diol-17-one; 4-HYDROXYESTRONE

Database IDs

• CAS Number: 3131-23-5
• PubChem SID: 162092244
• PubChem CID: 3472787

CALCULATED PROPERTIES

• Acid pKa: 9.694703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.005436
• LogD (pH = 7.4): 4.003279
• Log P: 4.0054636
• Molar Refractivity: 81.0633 cm^3
• Polarizability: 31.366884 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: KG7749500

DETAILS

MP Biomedicals - 02157440

(3,4-Dihydroxy-1,3,5[10]-estratrien-17-one; 1,3,5[10]-Estratriene-3,4-diol-17-one)