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

• ChemBase ID: 184675
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(cc(=O)c(cc2)N2CCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H30N2O5/c1-15(28)26-19-9-7-16-13-22(30-2)24(31-3)25(32-4)23(16)17-8-10-20(21(29)14-18(17)19)27-11-5-6-12-27/h8,10,13-14,19H,5-7,9,11-12H2,1-4H3,(H,26,28)/t19-/m0/s1
• InChIKey: NBUBANVFAQHMBD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240585
• PubChem CID: 6574080

CALCULATED PROPERTIES

• Acid pKa: 15.209206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8568006
• LogD (pH = 7.4): 1.9323525
• Log P: 1.9334061
• Molar Refractivity: 125.8922 cm^3
• Polarizability: 46.93483 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds