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

• ChemBase ID: 209880
• Molecular Formular: C30H34N2O5
• Molecular Mass: 502.60136
• Monoisotopic Mass: 502.2467722
• SMILES: c12c(cc(=O)c(cc2)NCC(c2ccccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(c2ccccc2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C30H34N2O5/c1-18(20-9-7-6-8-10-20)17-31-25-14-12-22-23(16-26(25)34)24(32-19(2)33)13-11-21-15-27(35-3)29(36-4)30(37-5)28(21)22/h6-10,12,14-16,18,24H,11,13,17H2,1-5H3,(H,31,34)(H,32,33)/t18?,24-/m0/s1
• InChIKey: LOAFKDMPPJCIFN-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265790
• PubChem CID: 16403006

CALCULATED PROPERTIES

• Acid pKa: 15.184679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5039563
• LogD (pH = 7.4): 3.522427
• Log P: 3.522668
• Molar Refractivity: 146.8957 cm^3
• Polarizability: 55.328545 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds