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

• ChemBase ID: 190267
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: c12c(cc(=O)c(cc2)NCCCOC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C25H32N2O6/c1-15(28)27-19-9-7-16-13-22(31-3)24(32-4)25(33-5)23(16)17-8-10-20(21(29)14-18(17)19)26-11-6-12-30-2/h8,10,13-14,19H,6-7,9,11-12H2,1-5H3,(H,26,29)(H,27,28)/t19-/m0/s1
• InChIKey: NRECVSCRSSHIGX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246177
• PubChem CID: 16397481

CALCULATED PROPERTIES

• Acid pKa: 15.136185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1481905
• LogD (pH = 7.4): 1.1574259
• Log P: 1.1575449
• Molar Refractivity: 128.9654 cm^3
• Polarizability: 48.36672 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds