(10S)-14-{[2-(dimethylamino)ethyl]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: 201643
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c12c(cc(=O)c(cc2)NCCN(C)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCN(C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C24H33N3O4/c1-25-18-9-7-15-13-21(29-4)23(30-5)24(31-6)22(15)16-8-10-19(20(28)14-17(16)18)26-11-12-27(2)3/h8,10,13-14,18,25H,7,9,11-12H2,1-6H3,(H,26,28)/t18-/m0/s1
• InChIKey: YWNNDKJOVDQFLD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[2-(dimethylamino)ethyl]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-{[2-(dimethylamino)ethyl]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: 164257553
• PubChem CID: 6351594

CALCULATED PROPERTIES

• Acid pKa: 17.07986
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.707037
• LogD (pH = 7.4): -1.0292363
• Log P: 1.776939
• Molar Refractivity: 126.4064 cm^3
• Polarizability: 47.580647 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds