13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase ID: 214890
• Molecular Formular: C30H33NO6
• Molecular Mass: 503.58612
• Monoisotopic Mass: 503.23078778
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc3c(c(c1)OC)OCCO3)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2CCN3C(=CC(C4=C3CC(C)(C)CC4=O)c3cc(OC)c4c(c3)OCCO4)c2cc1OC
• InChI: InChI=1S/C30H33NO6/c1-30(2)15-22-28(23(32)16-30)20(18-11-26(35-5)29-27(12-18)36-8-9-37-29)13-21-19-14-25(34-4)24(33-3)10-17(19)6-7-31(21)22/h10-14,20H,6-9,15-16H2,1-5H3
• InChIKey: DSQCWXIZUYXLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one
• IUPAC Traditional name: 13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one

Database IDs

• PubChem SID: 164270800
• PubChem CID: 16405554

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.7084446
• LogD (pH = 7.4): 3.7437086
• Log P: 3.744177
• Molar Refractivity: 143.4404 cm^3
• Polarizability: 54.258236 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds