(10S)-14-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)methyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 194904
• Molecular Formular: C28H34N4O5
• Molecular Mass: 506.59336
• Monoisotopic Mass: 506.25292021
• SMILES: c12c(cc(=O)c(cc2)NCc2c(c(c(nc2)C)N)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1cnc(c(c1OC)N)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H34N4O5/c1-15-25(29)26(35-4)17(13-31-15)14-32-21-10-8-18-19(12-22(21)33)20(30-2)9-7-16-11-23(34-3)27(36-5)28(37-6)24(16)18/h8,10-13,20,30H,7,9,14,29H2,1-6H3,(H,32,33)/t20-/m0/s1
• InChIKey: QFXUFXTTZKTZBT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)methyl]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
• IUPAC Traditional name: (10S)-14-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)methyl]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: 164250814
• PubChem CID: 6353537

CALCULATED PROPERTIES

• Acid pKa: 17.079483
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.5149922
• LogD (pH = 7.4): -0.8692564
• Log P: 1.4098681
• Molar Refractivity: 146.5981 cm^3
• Polarizability: 54.65122 Å^3
• Polar Surface Area: 116.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds