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

• ChemBase ID: 189390
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: c12c(cc(=O)c(N[C@H]3C(=O)NCCCC3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N[C@@H]2CCCCNC2=O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H33N3O6/c1-15(31)29-19-10-8-16-13-23(34-2)25(35-3)26(36-4)24(16)17-9-11-20(22(32)14-18(17)19)30-21-7-5-6-12-28-27(21)33/h9,11,13-14,19,21H,5-8,10,12H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t19-,21+/m0/s1
• InChIKey: VWLKMUQBTGHUGM-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245300
• PubChem CID: 16397312

CALCULATED PROPERTIES

• Acid pKa: 13.722296
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1010209
• LogD (pH = 7.4): 1.1015924
• Log P: 1.1015998
• Molar Refractivity: 137.7473 cm^3
• Polarizability: 51.851044 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds