(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,8,12,14-tetrol

• ChemBase ID: 167817
• Molecular Formular: C18H24O4
• Molecular Mass: 304.38076
• Monoisotopic Mass: 304.16745925
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2O)[C@H]2[C@](CC1)([C@H](CC2O)O)C)O
• Canonical SMILES: OC1C[C@@H]([C@@]2([C@@H]1[C@@H]1CC(O)c3c([C@H]1CC2)ccc(c3)O)C)O
• InChI: InChI=1S/C18H24O4/c1-18-5-4-11-10-3-2-9(19)6-12(10)14(20)7-13(11)17(18)15(21)8-16(18)22/h2-3,6,11,13-17,19-22H,4-5,7-8H2,1H3/t11-,13-,14?,15?,16+,17-,18-/m1/s1
• InChIKey: NZCPASZBMBJUCD-GFAQVRTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,8,12,14-tetrol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,8,12,14-tetrol
• Synonyms: 6β,15β-Dihydroxy Estradiol

Database IDs

• PubChem SID: 162261950
• PubChem CID: 71316242

CALCULATED PROPERTIES

• Acid pKa: 9.621933
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1330988
• LogD (pH = 7.4): 1.1305488
• Log P: 1.1331315
• Molar Refractivity: 82.9691 cm^3
• Polarizability: 32.628235 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D452815

Estradiol oxidation impurity.