14-ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 128461
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: COC1CC2(C)C(CCC2(O)C#C)C2CCc3cc(O)ccc3C12
• Canonical SMILES: COC1CC2(C)C(C3C1c1ccc(cc1CC3)O)CCC2(O)C#C
• InChI: InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3
• InChIKey: MTMZZIPTQITGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Systematic name: 14-Ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.0^2,7.0^11,15]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: moxestrol
• Synonyms: Moxestrol

Database IDs

• CAS Number: 61665-15-4
• PubChem SID: 162222768
• PubChem CID: 9905418; 3375974
• CHEBI ID: 163839
• ATC CODE: G03CB04
• CHEMBL: 1628098
• Chemspider ID: 59782
• MeSH Name: Moxestrol
• Wikipedia Title: Moxestrol

CALCULATED PROPERTIES

• Acid pKa: 10.210306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2317064
• LogD (pH = 7.4): 3.231047
• Log P: 3.2317147
• Molar Refractivity: 93.7182 cm^3
• Polarizability: 36.42399 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true