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

• ChemBase ID: 189942
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c12c(cc(=O)c(cc2)NCCCOC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: COCCCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H32N2O5/c1-25-18-9-7-15-13-21(29-3)23(30-4)24(31-5)22(15)16-8-10-19(20(27)14-17(16)18)26-11-6-12-28-2/h8,10,13-14,18,25H,6-7,9,11-12H2,1-5H3,(H,26,27)/t18-/m0/s1
• InChIKey: DUSNIGVIQIKKET-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245852
• PubChem CID: 7079032

CALCULATED PROPERTIES

• Acid pKa: 17.079943
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4343888
• LogD (pH = 7.4): -0.48060355
• Log P: 1.7712787
• Molar Refractivity: 124.2962 cm^3
• Polarizability: 46.749237 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds