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

• ChemBase ID: 184661
• Molecular Formular: C28H37N3O6
• Molecular Mass: 511.60988
• Monoisotopic Mass: 511.26823592
• SMILES: c12c(cc(=O)c(cc2)NCCCN2CCOCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCN2CCOCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H37N3O6/c1-18(32)30-22-8-6-19-16-25(34-2)27(35-3)28(36-4)26(19)20-7-9-23(24(33)17-21(20)22)29-10-5-11-31-12-14-37-15-13-31/h7,9,16-17,22H,5-6,8,10-15H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
• InChIKey: OSPXGYHIVDMYAG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240571
• PubChem CID: 6352910

CALCULATED PROPERTIES

• Acid pKa: 15.179485
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.45175302
• LogD (pH = 7.4): 0.87422585
• Log P: 1.0046644
• Molar Refractivity: 145.0155 cm^3
• Polarizability: 54.685654 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds