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

• ChemBase ID: 216774
• Molecular Formular: C31H32N2O5
• Molecular Mass: 512.59618
• Monoisotopic Mass: 512.23112213
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(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)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C31H32N2O5/c1-17-21(10-11-27(34)32-14-19-12-20(16-32)25-7-5-9-28(35)33(25)15-19)31(36)38-29-18(2)30-24(13-23(17)29)22-6-3-4-8-26(22)37-30/h5,7,9,13,19-20H,3-4,6,8,10-12,14-16H2,1-2H3
• InChIKey: MVZYPZRUQFOBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272684
• PubChem CID: 16406981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4895186
• LogD (pH = 7.4): 3.4895272
• Log P: 3.4895272
• Molar Refractivity: 146.3016 cm^3
• Polarizability: 55.691193 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds