(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl 4-nitrobenzoate

• ChemBase ID: 209329
• Molecular Formular: C33H36N2O9
• Molecular Mass: 604.64694
• Monoisotopic Mass: 604.24208074
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC4)C)CC2)OC[C@]1(OC(=O)c1ccc([N+](=O)[O-])cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3OC[C@@]2(C)OC(=O)c2ccc(cc2)[N+](=O)[O-])C)C1)C
• InChI: InChI=1S/C33H36N2O9/c1-31-16-14-25(43-29(36)20-4-9-23(10-5-20)34(38)39)18-22(31)8-13-26-27(31)15-17-32(2)28(26)42-19-33(32,3)44-30(37)21-6-11-24(12-7-21)35(40)41/h4-12,25-28H,13-19H2,1-3H3/t25-,26+,27-,28-,31-,32-,33+/m0/s1
• InChIKey: MUIYIOFPLUSVHU-MGGICODQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl 4-nitrobenzoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyl-5-(4-nitrobenzoyloxy)-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl 4-nitrobenzoate

Database IDs

• PubChem SID: 164265239
• PubChem CID: 16402721

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.0100117
• LogD (pH = 7.4): 7.0100117
• Log P: 7.0100117
• Molar Refractivity: 161.2155 cm^3
• Polarizability: 61.403793 Å^3
• Polar Surface Area: 153.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds