(1S,10R,11S,14S,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl 4-nitrobenzoate

• ChemBase ID: 161528
• Molecular Formular: C32H33NO5
• Molecular Mass: 511.60812
• Monoisotopic Mass: 511.23587316
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-])C)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C32H33NO5/c1-32-18-17-27-26-14-12-25(37-20-21-5-3-2-4-6-21)19-23(26)9-13-28(27)29(32)15-16-30(32)38-31(34)22-7-10-24(11-8-22)33(35)36/h2-8,10-12,14,19,27-30H,9,13,15-18,20H2,1H3/t27-,28-,29+,30+,32+/m1/s1
• InChIKey: FCFUVXURJQGSIU-SGFBLBLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl 4-nitrobenzoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl 4-nitrobenzoate
• Synonyms: 17β-3-(Phenylmethoxy)-estra-1,3,5(10)-trien-17-ol 4-Nitrobenzoate; BLE 99053; 3-O-Benzyl 17α-Estradiol 4-Nitrobenzoate

Database IDs

• CAS Number: 229486-10-6
• PubChem SID: 162255663
• PubChem CID: 71313812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.051152
• LogD (pH = 7.4): 8.051152
• Log P: 8.051152
• Molar Refractivity: 146.1463 cm^3
• Polarizability: 56.219078 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid