16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-[(2-methylprop-2-en-1-yl)oxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217951
• Molecular Formular: C28H26N2O4
• Molecular Mass: 454.51704
• Monoisotopic Mass: 454.18925732
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OCC(=C)C
• InChI: InChI=1S/C28H26N2O4/c1-15(2)13-19-21(34-14-16(3)4)10-8-20-23(19)18-11-12-29-25-17-7-9-22(32-5)27(33-6)24(17)28(31)30(20)26(18)25/h7-12H,1,3,13-14H2,2,4-6H3
• InChIKey: ZPEILSCEFRUAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-[(2-methylprop-2-en-1-yl)oxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-[(2-methylprop-2-en-1-yl)oxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273861
• PubChem CID: 16407938

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.947435
• LogD (pH = 7.4): 4.9505167
• Log P: 4.950556
• Molar Refractivity: 131.3659 cm^3
• Polarizability: 54.310482 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds