2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-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]acetamide

• ChemBase ID: 214951
• Molecular Formular: C31H29N3O8
• Molecular Mass: 571.57726
• Monoisotopic Mass: 571.1954649
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)Nc1c(=O)cc2c(c3c(c(c(cc3CC[C@@H]2NC(=O)C)OC)OC)OC)cc1
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(=O)CN2C(=O)c3c(C2=O)cccc3)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H29N3O8/c1-16(35)32-22-11-9-17-13-25(40-2)28(41-3)29(42-4)27(17)18-10-12-23(24(36)14-21(18)22)33-26(37)15-34-30(38)19-7-5-6-8-20(19)31(34)39/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,32,35)(H,33,36,37)/t22-/m0/s1
• InChIKey: LNGZCPDFDMUMMP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-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]acetamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-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]acetamide

Database IDs

• PubChem SID: 164270861
• PubChem CID: 16405611

CALCULATED PROPERTIES

• Acid pKa: 12.664527
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1492537
• LogD (pH = 7.4): 1.1492528
• Log P: 1.149255
• Molar Refractivity: 155.3781 cm^3
• Polarizability: 57.519905 Å^3
• Polar Surface Area: 140.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds