15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-4,5,14-triol

• ChemBase ID: 104855
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: CC12CCC3C(CCc4c3cc(O)c(O)c4)C1CCC2O
• Canonical SMILES: OC1CCC2C1(C)CCC1C2CCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3
• InChIKey: DILDHNKDVHLEQB-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-4,5,14-triol
• IUPAC Traditional name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-4,5,14-triol
• Synonyms: 1,3,5[10]-Estratriene-2,3-17 β-triol; 2,3,17 β-Trihydroxy-1,3,5[10]-estratriene; 2-HYDROXYESTRADIOL

Database IDs

• CAS Number: 362-05-0
• PubChem SID: 162091762
• PubChem CID: 9684

CALCULATED PROPERTIES

• Acid pKa: 9.67036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4419067
• LogD (pH = 7.4): 3.4396262
• Log P: 3.441936
• Molar Refractivity: 81.8856 cm^3
• Polarizability: 31.911407 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: KG7675000

DETAILS

MP Biomedicals - 02157436

(1,3,5[10]-Estratriene-2,3-17β-triol; 2,3,17β-Trihydroxy-1,3,5[10]-estratriene)