N-[(10S)-14-[(2-hydroxyethyl)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: 202592
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: c12c(cc(=O)c(cc2)NCCO)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: OCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C23H28N2O6/c1-13(27)25-17-7-5-14-11-20(29-2)22(30-3)23(31-4)21(14)15-6-8-18(24-9-10-26)19(28)12-16(15)17/h6,8,11-12,17,26H,5,7,9-10H2,1-4H3,(H,24,28)(H,25,27)/t17-/m0/s1
• InChIKey: WMGVUPQJTLLFOE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2-hydroxyethyl)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)-14-[(2-hydroxyethyl)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

Database IDs

• PubChem SID: 164258502
• PubChem CID: 6570597

CALCULATED PROPERTIES

• Acid pKa: 14.997229
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.45183918
• LogD (pH = 7.4): 0.45442557
• Log P: 0.45445865
• Molar Refractivity: 119.3488 cm^3
• Polarizability: 44.62313 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds