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

• ChemBase ID: 214976
• Molecular Formular: C26H26N2O6S
• Molecular Mass: 494.55944
• Monoisotopic Mass: 494.15115756
• SMILES: c12c(cc(=O)c(NC(=O)c3sccc3)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)NC(=O)c1cccs1)NC(=O)C
• InChI: InChI=1S/C26H26N2O6S/c1-14(29)27-18-9-7-15-12-21(32-2)24(33-3)25(34-4)23(15)16-8-10-19(20(30)13-17(16)18)28-26(31)22-6-5-11-35-22/h5-6,8,10-13,18H,7,9H2,1-4H3,(H,27,29)(H,28,30,31)/t18-/m0/s1
• InChIKey: IRFCBDQWFPHHHU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270886
• PubChem CID: 16405634

CALCULATED PROPERTIES

• Acid pKa: 11.20681
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2978806
• LogD (pH = 7.4): 2.2978227
• Log P: 2.2978828
• Molar Refractivity: 135.2861 cm^3
• Polarizability: 50.301544 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds