(4S,12E)-22-methoxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 227306
• Molecular Formular: C33H33NO7
• Molecular Mass: 555.61762
• Monoisotopic Mass: 555.2257024
• SMILES: n12c(=O)c(C3c4c(c5C(=O)O[C@H](CCCC(=O)CCC/C=C/c5cc4OC(=O)C3)C)OC)cc3c1c(CC2)ccc3
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C33H33NO7/c1-19-8-6-13-23(35)12-5-3-4-9-21-17-26-29(31(39-2)28(21)33(38)40-19)24(18-27(36)41-26)25-16-22-11-7-10-20-14-15-34(30(20)22)32(25)37/h4,7,9-11,16-17,19,24H,3,5-6,8,12-15,18H2,1-2H3/b9-4+/t19-,24?/m0/s1
• InChIKey: KCHPROLPCAVQRY-LYBZRYRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-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-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-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: 164283216
• PubChem CID: 71754435

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9173512
• LogD (pH = 7.4): 4.9173517
• Log P: 4.9173517
• Molar Refractivity: 154.8444 cm^3
• Polarizability: 58.779827 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds