(4S,12E)-22-methoxy-20-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226560
• Molecular Formular: C33H35NO8
• Molecular Mass: 573.6329
• Monoisotopic Mass: 573.23626709
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)C1c2c(c3C(=O)O[C@H](CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)OC
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C33H35NO8/c1-19-9-8-12-22(35)11-7-5-6-10-21-16-27-30(31(40-4)29(21)33(38)41-19)24(18-28(36)42-27)25-15-20-13-14-23(39-3)17-26(20)34(2)32(25)37/h6,10,13-17,19,24H,5,7-9,11-12,18H2,1-4H3/b10-6+/t19-,24?/m0/s1
• InChIKey: DUCVBOCIKGCNTD-PBOJJXADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (4S,12E)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282470
• PubChem CID: 71753723

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.719792
• LogD (pH = 7.4): 4.719792
• Log P: 4.719792
• Molar Refractivity: 157.998 cm^3
• Polarizability: 60.198402 Å^3
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds