15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol

• ChemBase ID: 104857
• Molecular Formular: C18H24O4
• Molecular Mass: 304.38076
• Monoisotopic Mass: 304.16745925
• SMILES: CC12CCC3C(CCc4cc(O)c(O)cc34)C1CC(O)C2O
• Canonical SMILES: OC1CC2C(C1O)(C)CCC1C2CCc2c1cc(c(c2)O)O
• InChI: InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3
• InChIKey: ZUGCDOZAVASBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol
• IUPAC Traditional name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol
• Synonyms: 2-HYDROXYESTRIOL

Database IDs

• CAS Number: 1232-80-0
• PubChem SID: 162091734
• PubChem CID: 5225094

CALCULATED PROPERTIES

• Acid pKa: 9.670306
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3670032
• LogD (pH = 7.4): 2.3647223
• Log P: 2.3670323
• Molar Refractivity: 83.2471 cm^3
• Polarizability: 32.54397 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157438

(1,3,5[10]-Estratriene-2,3,16α,17β-tetrol; 2,3,16α,17β-Tetrahydroxy-1,3,5[10]-estratriene)
Off-white powder