(10S)-3,4,5-trimethoxy-10,14-bis(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 190798
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c12c(cc(=O)c(cc2)NC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C21H26N2O4/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23-2)17(24)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3,(H,23,24)/t15-/m0/s1
• InChIKey: PSXLMBFKHLWVFL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-10,14-bis(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-3,4,5-trimethoxy-10,14-bis(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164246708
• PubChem CID: 6351355

CALCULATED PROPERTIES

• Acid pKa: 17.080305
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4466219
• LogD (pH = 7.4): -0.49357817
• Log P: 1.7582945
• Molar Refractivity: 108.3873 cm^3
• Polarizability: 40.529446 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds