(10S)-14-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: 221443
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c12c(cc(=O)c(cc2)N)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C20H24N2O4/c1-22-15-8-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-7-14(21)16(23)10-13(12)15/h6-7,9-10,15,22H,5,8H2,1-4H3,(H2,21,23)/t15-/m0/s1
• InChIKey: OZXQLNSEYAQEKY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-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-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: 164277353
• PubChem CID: 6352919

CALCULATED PROPERTIES

• Acid pKa: 17.08351
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8708595
• LogD (pH = 7.4): -0.92605335
• Log P: 1.3257141
• Molar Refractivity: 103.6127 cm^3
• Polarizability: 38.688972 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds