(1S,9R)-11-(3-{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}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216345
• Molecular Formular: C30H30N2O5
• Molecular Mass: 498.5696
• Monoisotopic Mass: 498.21547207
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(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)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H30N2O5/c1-17-20(30(35)37-26-13-27-23(12-22(17)26)21-5-2-3-7-25(21)36-27)9-10-28(33)31-14-18-11-19(16-31)24-6-4-8-29(34)32(24)15-18/h4,6,8,12-13,18-19H,2-3,5,7,9-11,14-16H2,1H3
• InChIKey: KLZYCJKBUPVEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{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}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3-{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}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272255
• PubChem CID: 16406723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9760973
• LogD (pH = 7.4): 2.976106
• Log P: 2.976106
• Molar Refractivity: 141.2604 cm^3
• Polarizability: 53.925964 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds