(1S,9R)-11-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 218416
• Molecular Formular: C31H34N2O6
• Molecular Mass: 530.61146
• Monoisotopic Mass: 530.24168682
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(oc(=O)c6c5CCCC6)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)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C31H34N2O6/c1-31(2)11-10-22-24(39-31)13-25(28-20-6-3-4-7-21(20)30(36)38-29(22)28)37-17-27(35)32-14-18-12-19(16-32)23-8-5-9-26(34)33(23)15-18/h5,8-9,13,18-19H,3-4,6-7,10-12,14-17H2,1-2H3
• InChIKey: FRDWEVWGKLQKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-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-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164274326
• PubChem CID: 16408383

CALCULATED PROPERTIES

• Acid pKa: 16.5766
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8014002
• LogD (pH = 7.4): 2.8014002
• Log P: 2.8014002
• Molar Refractivity: 147.4166 cm^3
• Polarizability: 55.805603 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