(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl 3-methylbutanoate

• ChemBase ID: 168251
• Molecular Formular: C23H32O3
• Molecular Mass: 356.49838
• Monoisotopic Mass: 356.23514488
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CC(C)C)C)O
• Canonical SMILES: CC(CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)C
• InChI: InChI=1S/C23H32O3/c1-14(2)12-22(25)26-21-9-8-20-19-6-4-15-13-16(24)5-7-17(15)18(19)10-11-23(20,21)3/h5,7,13-14,18-21,24H,4,6,8-12H2,1-3H3/t18-,19-,20+,21+,23+/m1/s1
• InChIKey: XVRWOQYVIKKJGV-RBRWEJTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-methylbutanoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-methylbutanoate
• Synonyms: (17β)-Estra-1,3,5(10)-triene-3,17-diol 17-(3-Methylbutanoate); Estradiol 17-Isovalerate

Database IDs

• CAS Number: 869627-83-8
• PubChem SID: 162262383
• PubChem CID: 71316475

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.618744
• LogD (pH = 7.4): 5.61824
• Log P: 5.6187506
• Molar Refractivity: 102.8327 cm^3
• Polarizability: 40.661385 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E888060

Estradiol (E888800) ester derivative.