(1S,9R)-11-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216173
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(oc(=O)c6c5CCC6)c5c(c4)OC(CC5)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C30H32N2O6/c1-30(2)10-9-21-23(38-30)12-24(27-19-5-3-6-20(19)29(35)37-28(21)27)36-16-26(34)31-13-17-11-18(15-31)22-7-4-8-25(33)32(22)14-17/h4,7-8,12,17-18H,3,5-6,9-11,13-16H2,1-2H3
• InChIKey: UPUYRXZNDIKZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272083
• PubChem CID: 16406613

CALCULATED PROPERTIES

• Acid pKa: 16.5766
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3568316
• LogD (pH = 7.4): 2.3568316
• Log P: 2.3568316
• Molar Refractivity: 142.8156 cm^3
• Polarizability: 53.969025 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds