(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-13,14-diol

• ChemBase ID: 127268
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCc1c3ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C
• InChI: InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
• InChIKey: UHQGCIIQUZBJAE-RRQVMCLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-13,14-diol
• IUPAC Traditional name: epimestrol
• Synonyms: Stimovul; 3-Methoxyestriol; 3-Methoxy-17-epiestriol; Epimestrol

Database IDs

• CAS Number: 7004-98-0
• PubChem SID: 162221589
• PubChem CID: 244809
• ATC CODE: G03GB03
• KEGG ID: D04021
• Wikipedia Title: Epimestrol

CALCULATED PROPERTIES

• Acid pKa: 13.623882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8164918
• LogD (pH = 7.4): 2.8164916
• Log P: 2.8164918
• Molar Refractivity: 85.7485 cm^3
• Polarizability: 33.838634 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true