N-[(10S)-14-[(3-hydroxypropyl)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: 210044
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: c12c(cc(=O)c(cc2)NCCCO)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: OCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C24H30N2O6/c1-14(28)26-18-8-6-15-12-21(30-2)23(31-3)24(32-4)22(15)16-7-9-19(25-10-5-11-27)20(29)13-17(16)18/h7,9,12-13,18,27H,5-6,8,10-11H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1
• InChIKey: HDIMTXPJVONEQX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(3-hydroxypropyl)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-[(3-hydroxypropyl)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: 164265954
• PubChem CID: 6574383

CALCULATED PROPERTIES

• Acid pKa: 15.071875
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5097001
• LogD (pH = 7.4): 0.51435864
• Log P: 0.51441836
• Molar Refractivity: 124.2142 cm^3
• Polarizability: 46.458954 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds