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

• ChemBase ID: 208066
• Molecular Formular: C31H34N2O5
• Molecular Mass: 514.61206
• Monoisotopic Mass: 514.2467722
• SMILES: c12c(cc(=O)c(NC3c4c(CCC3)cccc4)cc2)[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)NC1CCCc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C31H34N2O5/c1-18(34)32-25-14-12-20-16-28(36-2)30(37-3)31(38-4)29(20)22-13-15-26(27(35)17-23(22)25)33-24-11-7-9-19-8-5-6-10-21(19)24/h5-6,8,10,13,15-17,24-25H,7,9,11-12,14H2,1-4H3,(H,32,34)(H,33,35)/t24?,25-/m0/s1
• InChIKey: LWLVWAGXBPJMRS-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263976
• PubChem CID: 16402065

CALCULATED PROPERTIES

• Acid pKa: 15.142029
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8539667
• LogD (pH = 7.4): 3.8577778
• Log P: 3.8578267
• Molar Refractivity: 149.8509 cm^3
• Polarizability: 56.43826 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds