(10S)-3,4,5-trimethoxy-10-(methylamino)-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-13-one

• ChemBase ID: 186296
• Molecular Formular: C32H39N3O4
• Molecular Mass: 529.66976
• Monoisotopic Mass: 529.29405674
• SMILES: c12c(cc(=O)c(cc2)NCCCN2c3c(CCC2)cccc3)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCCN1CCCc3c1cccc3)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C32H39N3O4/c1-33-25-14-12-22-19-29(37-2)31(38-3)32(39-4)30(22)23-13-15-26(28(36)20-24(23)25)34-16-8-18-35-17-7-10-21-9-5-6-11-27(21)35/h5-6,9,11,13,15,19-20,25,33H,7-8,10,12,14,16-18H2,1-4H3,(H,34,36)/t25-/m0/s1
• InChIKey: BDHXPIOZYPESLZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-10-(methylamino)-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-13-one
• IUPAC Traditional name: (10S)-14-{[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164242206
• PubChem CID: 6353605

CALCULATED PROPERTIES

• Acid pKa: 17.079945
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.89563125
• LogD (pH = 7.4): 1.9589696
• Log P: 4.2124763
• Molar Refractivity: 159.6809 cm^3
• Polarizability: 59.67023 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds