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

• ChemBase ID: 186164
• Molecular Formular: C33H39N3O5
• Molecular Mass: 557.67986
• Monoisotopic Mass: 557.28897136
• SMILES: c12c(cc(=O)c(cc2)NCCCN2c3c(CCC2)cccc3)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCN2CCCc3c2cccc3)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H39N3O5/c1-21(37)35-26-14-12-23-19-30(39-2)32(40-3)33(41-4)31(23)24-13-15-27(29(38)20-25(24)26)34-16-8-18-36-17-7-10-22-9-5-6-11-28(22)36/h5-6,9,11,13,15,19-20,26H,7-8,10,12,14,16-18H2,1-4H3,(H,34,38)(H,35,37)/t26-/m0/s1
• InChIKey: HTUSNSCXTYFYCL-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]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)-14-{[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]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: 164242074
• PubChem CID: 6563541

CALCULATED PROPERTIES

• Acid pKa: 15.179485
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.4781985
• LogD (pH = 7.4): 3.596999
• Log P: 3.5987422
• Molar Refractivity: 164.3501 cm^3
• Polarizability: 61.26588 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds