8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 199501
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c12c3c(c4c(c(=O)o3)CCCC4)cc(c1OCN(C2)Cc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c4c(c2cc3Cl)CCCC4)cc(c1OC)OC
• InChI: InChI=1S/C25H26ClNO6/c1-29-20-8-14(9-21(30-2)24(20)31-3)11-27-12-18-22-17(10-19(26)23(18)32-13-27)15-6-4-5-7-16(15)25(28)33-22/h8-10H,4-7,11-13H2,1-3H3
• InChIKey: PDQUHLDEZYDNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164255411
• PubChem CID: 1803720

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4777718
• LogD (pH = 7.4): 4.4814744
• Log P: 4.4815216
• Molar Refractivity: 124.2409 cm^3
• Polarizability: 48.39669 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds