(1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-ol

• ChemBase ID: 173793
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2O)[C@H]2[C@](CC1)([C@H](CC2)OC1OCCCC1)C)OC
• Canonical SMILES: COc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1CCCCO1)C
• InChI: InChI=1S/C24H34O4/c1-24-11-10-17-16-7-6-15(26-2)13-19(16)21(25)14-18(17)20(24)8-9-22(24)28-23-5-3-4-12-27-23/h6-7,13,17-18,20-23,25H,3-5,8-12,14H2,1-2H3/t17-,18-,20+,21?,22+,23?,24+/m1/s1
• InChIKey: KBLHOUGMAXJFJU-XTRXHNMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-ol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-methoxy-15-methyl-14-(oxan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-ol
• Synonyms: (17β)-3-Methoxy-17-[(tetrahydro-2H-pyran-2-yl)oxy]estra-1,3,5(10)-trien-6-ol; 3-O-Methyl 6-Hydroxy-17β-estradiol 17-O-Tetrahydropyran

Database IDs

• CAS Number: 473882-84-7
• PubChem SID: 164229703
• PubChem CID: 71750381

CALCULATED PROPERTIES

• Acid pKa: 14.403447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.204278
• LogD (pH = 7.4): 4.204278
• Log P: 4.204278
• Molar Refractivity: 108.6872 cm^3
• Polarizability: 43.155334 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312620

17-Epiestriol intermediate.