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

• ChemBase ID: 192756
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)NC(CC)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCC(Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)C
• InChI: InChI=1S/C25H32N2O5/c1-7-14(2)26-20-11-9-17-18(13-21(20)29)19(27-15(3)28)10-8-16-12-22(30-4)24(31-5)25(32-6)23(16)17/h9,11-14,19H,7-8,10H2,1-6H3,(H,26,29)(H,27,28)/t14?,19-/m0/s1
• InChIKey: WJDNCFAZVPJJSR-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248666
• PubChem CID: 16397912

CALCULATED PROPERTIES

• Acid pKa: 15.279795
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4233286
• LogD (pH = 7.4): 2.440246
• Log P: 2.440466
• Molar Refractivity: 126.7479 cm^3
• Polarizability: 47.659245 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds