(10S,11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol

• ChemBase ID: 168234
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: c1cc(cc2c1C1=CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8,10,15-17,19-20H,2,4,6-7,9H2,1H3/t15-,16+,17+,18+/m1/s1
• InChIKey: FABGTKBXHAEVKL-OWSLCNJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol
• IUPAC Traditional name: (10S,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol
• Synonyms: ZYC 1; Δ9(11)-Estradiol; (17β)-Estra-1,3,5(10),9(11)-tetraene-3,17-diol; Estra-1,3,5(10),9(11)-tetraene-3,17β-diol; 9,11-Dehydroestradiol; J 1213

Database IDs

• CAS Number: 791-69-5
• PubChem SID: 162262366
• PubChem CID: 9816888

CALCULATED PROPERTIES

• Molar Refractivity: 80.7547 cm^3
• Polarizability: 31.222912 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.571701
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4786186
• LogD (pH = 7.4): 3.4757571
• Log P: 3.478655

DETAILS

Toronto Research Chemicals - E888030

A metabolite of Estradiol (E888000).

REFERENCES

• Zhu, B., et al.: Steroids, 70, 225 (2005)
• Enmark, E., et al.: J. Clin. Endocrinol. Metab., 82, 4258 (2005)