2-amino-6-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexanoic acid

• ChemBase ID: 185050
• Molecular Formular: C26H35N3O6
• Molecular Mass: 485.5726
• Monoisotopic Mass: 485.25258586
• SMILES: c12c(cc(=O)c(cc2)NCCCCC(C(=O)O)N)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCCCC(C(=O)O)N)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H35N3O6/c1-28-19-10-8-15-13-22(33-2)24(34-3)25(35-4)23(15)16-9-11-20(21(30)14-17(16)19)29-12-6-5-7-18(27)26(31)32/h9,11,13-14,18-19,28H,5-8,10,12,27H2,1-4H3,(H,29,30)(H,31,32)/t18?,19-/m0/s1
• InChIKey: NLMIJLDWRRXDGR-GGYWPGCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexanoic acid
• IUPAC Traditional name: 2-amino-6-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}hexanoic acid

Database IDs

• PubChem SID: 164240960
• PubChem CID: 16396168

CALCULATED PROPERTIES

• Acid pKa: 1.836977
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.7608652
• LogD (pH = 7.4): -2.484576
• Log P: -1.0895202
• Molar Refractivity: 136.278 cm^3
• Polarizability: 51.792595 Å^3
• Polar Surface Area: 132.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds