(1S,9R)-11-(2-{2,7-dimethyl-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: 216786
• Molecular Formular: C30H30N2O5
• Molecular Mass: 498.5696
• Monoisotopic Mass: 498.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)c(c4c(c6c(o4)CCCC6)c5)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)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C30H30N2O5/c1-16-21-11-23-20-6-3-4-8-25(20)36-29(23)17(2)28(21)37-30(35)22(16)12-27(34)31-13-18-10-19(15-31)24-7-5-9-26(33)32(24)14-18/h5,7,9,11,18-19H,3-4,6,8,10,12-15H2,1-2H3
• InChIKey: ADGIMVUEJJJXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164272696
• PubChem CID: 16406989

CALCULATED PROPERTIES

• Acid pKa: 14.728699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.044958
• LogD (pH = 7.4): 3.0449586
• Log P: 3.0449586
• Molar Refractivity: 141.7006 cm^3
• Polarizability: 53.850548 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