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

• ChemBase ID: 189855
• Molecular Formular: C28H40N2O4
• Molecular Mass: 468.6282
• Monoisotopic Mass: 468.29880777
• SMILES: c12c(cc(=O)c(cc2)NC(CCCC(C)C)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC(CCCC(C)C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H40N2O4/c1-17(2)9-8-10-18(3)30-23-14-12-20-21(16-24(23)31)22(29-4)13-11-19-15-25(32-5)27(33-6)28(34-7)26(19)20/h12,14-18,22,29H,8-11,13H2,1-7H3,(H,30,31)/t18?,22-/m0/s1
• InChIKey: QFFVPKYZOBXDFZ-YSYXNDDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245765
• PubChem CID: 16397370

CALCULATED PROPERTIES

• Acid pKa: 17.079609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4607846
• LogD (pH = 7.4): 2.4229326
• Log P: 4.674925
• Molar Refractivity: 140.4303 cm^3
• Polarizability: 53.424347 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds