(12E)-22-hydroxy-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: 226761
• Molecular Formular: C33H33NO7
• Molecular Mass: 555.61762
• Monoisotopic Mass: 555.2257024
• SMILES: c1(c(=O)n2c3c(c1)cccc3CCC2)C1c2c(c3C(=O)OC(CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)O
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C33H33NO7/c1-19-8-5-14-23(35)13-4-2-3-9-21-17-26-29(31(37)28(21)33(39)40-19)24(18-27(36)41-26)25-16-22-11-6-10-20-12-7-15-34(30(20)22)32(25)38/h3,6,9-11,16-17,19,24,37H,2,4-5,7-8,12-15,18H2,1H3/b9-3+
• InChIKey: STERZSQPCMBDAR-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-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: (12E)-22-hydroxy-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: 164282671
• PubChem CID: 71753913

CALCULATED PROPERTIES

• Acid pKa: 8.924544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8658633
• LogD (pH = 7.4): 5.8533516
• Log P: 5.8660264
• Molar Refractivity: 154.9631 cm^3
• Polarizability: 58.709282 Å^3
• Polar Surface Area: 110.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds