(4S,12E)-22-methoxy-4-methyl-20-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 227272
• Molecular Formular: C34H35NO7
• Molecular Mass: 569.6442
• Monoisotopic Mass: 569.24135247
• SMILES: c1(c(=O)n2c3c(c1)cccc3CCC2)C1c2c(c3C(=O)O[C@H](CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)OC
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C34H35NO7/c1-20-9-6-15-24(36)14-5-3-4-10-22-18-27-30(32(40-2)29(22)34(39)41-20)25(19-28(37)42-27)26-17-23-12-7-11-21-13-8-16-35(31(21)23)33(26)38/h4,7,10-12,17-18,20,25H,3,5-6,8-9,13-16,19H2,1-2H3/b10-4+/t20-,25?/m0/s1
• InChIKey: HAUVQSVYLRPHCC-ZYQXCORRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-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-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-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: 164283182
• PubChem CID: 71754402

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3619194
• LogD (pH = 7.4): 5.3619204
• Log P: 5.3619204
• Molar Refractivity: 159.4454 cm^3
• Polarizability: 60.618378 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