(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-one

• ChemBase ID: 173867
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2=O)[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/C24H32O4/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/h6-7,13,17-18,20,22-23H,3-5,8-12,14H2,1-2H3/t17-,18-,20+,22+,23?,24+/m1/s1
• InChIKey: XTZUNKVZLDGOEJ-ZTLVKAOKSA-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-one
• 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-one
• Synonyms: 3-Methoxy-17β-(tetrahydropyranyloxy)estra-1,3,5(10)-trien-6-one; (17β)-3-Methoxy-17-[(tetrahydro-2H-pyran-2-yl)oxy]estra-1,3,5(10)-trien-6-one; 3-O-Methyl 6-Keto 17β-Estradiol 17-O-Tetrahydropyran

Database IDs

• CAS Number: 174497-42-8
• PubChem SID: 164229777
• PubChem CID: 11101056

CALCULATED PROPERTIES

• Acid pKa: 16.452932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.290714
• LogD (pH = 7.4): 4.290714
• Log P: 4.290714
• Molar Refractivity: 107.9582 cm^3
• Polarizability: 42.67024 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M315065

Protected Estradiol metabolite.