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

• ChemBase ID: 184923
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: c12c(cc(=O)c(cc2)NCc2ccncc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1ccncc1)NC(=O)C
• InChI: InChI=1S/C27H29N3O5/c1-16(31)30-21-7-5-18-13-24(33-2)26(34-3)27(35-4)25(18)19-6-8-22(23(32)14-20(19)21)29-15-17-9-11-28-12-10-17/h6,8-14,21H,5,7,15H2,1-4H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: XPODRVNBZIDZRY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240833
• PubChem CID: 6352928

CALCULATED PROPERTIES

• Acid pKa: 14.997349
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6466746
• LogD (pH = 7.4): 1.6513021
• Log P: 1.6513613
• Molar Refractivity: 135.5122 cm^3
• Polarizability: 50.82824 Å^3
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds