(1S,9R)-11-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216222
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c6c(o4)CCCC6)c5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C29H28N2O5/c1-16-20-10-22-19-5-2-3-7-24(19)35-26(22)12-25(20)36-29(34)21(16)11-28(33)30-13-17-9-18(15-30)23-6-4-8-27(32)31(23)14-17/h4,6,8,10,12,17-18H,2-3,5,7,9,11,13-15H2,1H3
• InChIKey: ZQHGTLJKPRUGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272132
• PubChem CID: 16406644

CALCULATED PROPERTIES

• Acid pKa: 14.730219
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5315368
• LogD (pH = 7.4): 2.5315373
• Log P: 2.5315373
• Molar Refractivity: 136.6594 cm^3
• Polarizability: 52.08557 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds