N-[(10S)-3,4,5-trimethoxy-14-(nonylamino)-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 210236
• Molecular Formular: C30H42N2O5
• Molecular Mass: 510.66488
• Monoisotopic Mass: 510.30937245
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C30H42N2O5/c1-6-7-8-9-10-11-12-17-31-25-16-14-22-23(19-26(25)34)24(32-20(2)33)15-13-21-18-27(35-3)29(36-4)30(37-5)28(21)22/h14,16,18-19,24H,6-13,15,17H2,1-5H3,(H,31,34)(H,32,33)/t24-/m0/s1
• InChIKey: HAMBDHSRGCJPLV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-(nonylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-3,4,5-trimethoxy-14-(nonylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164266146
• PubChem CID: 16403197

CALCULATED PROPERTIES

• Acid pKa: 15.173963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.676446
• LogD (pH = 7.4): 4.691113
• Log P: 4.691303
• Molar Refractivity: 149.9351 cm^3
• Polarizability: 56.86134 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds