N-[(10S)-14-(cycloheptylamino)-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: 200163
• Molecular Formular: C28H36N2O5
• Molecular Mass: 480.59584
• Monoisotopic Mass: 480.26242226
• SMILES: c12c(cc(=O)c(cc2)NC2CCCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H36N2O5/c1-17(31)29-22-13-11-18-15-25(33-2)27(34-3)28(35-4)26(18)20-12-14-23(24(32)16-21(20)22)30-19-9-7-5-6-8-10-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,29,31)(H,30,32)/t22-/m0/s1
• InChIKey: XRGAQGIHMHFIPP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256073
• PubChem CID: 6576443

CALCULATED PROPERTIES

• Acid pKa: 15.198318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.361523
• LogD (pH = 7.4): 3.388051
• Log P: 3.3883998
• Molar Refractivity: 138.6717 cm^3
• Polarizability: 52.45276 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds