2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

• ChemBase ID: 215201
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: N12C(C3N(C(=O)C2CC(C)C)C(=C)c2c(C3)cc(c(c2)OC)OC)(c2c(C1=O)cccc2)O
• Canonical SMILES: COc1cc2c(cc1OC)CC1N(C2=C)C(=O)C(N2C1(O)c1ccccc1C2=O)CC(C)C
• InChI: InChI=1S/C26H28N2O5/c1-14(2)10-20-25(30)27-15(3)18-13-22(33-5)21(32-4)11-16(18)12-23(27)26(31)19-9-7-6-8-17(19)24(29)28(20)26/h6-9,11,13-14,20,23,31H,3,10,12H2,1-2,4-5H3
• InChIKey: PQCTWZMOJGEPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione
• IUPAC Traditional name: 2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

Database IDs

• PubChem SID: 164271111
• PubChem CID: 16405823

CALCULATED PROPERTIES

• Acid pKa: 11.646157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3912826
• LogD (pH = 7.4): 3.3912582
• Log P: 3.3912828
• Molar Refractivity: 123.8021 cm^3
• Polarizability: 47.518646 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds