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

• ChemBase ID: 173792
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2O)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H26O3/c1-19-8-7-13-12-4-3-11(22-2)9-15(12)17(20)10-14(13)16(19)5-6-18(19)21/h3-4,9,13-14,16-18,20-21H,5-8,10H2,1-2H3/t13-,14-,16+,17?,18+,19+/m1/s1
• InChIKey: SGKSNEXYMMIQKE-UTKXELFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-8,14-diol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-8,14-diol
• Synonyms: 3-Methoxy-estra-1,3,5(10)-triene-6,17β-diol; 3-O-Methyl 6-Hydroxy 17β-Estradiol

Database IDs

• CAS Number: 109835-83-8
• PubChem SID: 164229702
• PubChem CID: 71750380

CALCULATED PROPERTIES

• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.403447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6605842
• LogD (pH = 7.4): 2.6605842
• Log P: 2.6605842
• Molar Refractivity: 85.9025 cm^3
• Polarizability: 33.910065 Å^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M312615

An Estradiol derivative.