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

• ChemBase ID: 185234
• Molecular Formular: C26H34N4O7
• Molecular Mass: 514.57076
• Monoisotopic Mass: 514.24274945
• SMILES: c12c(cc(=O)c(cc2)NCCCCC(C(=O)O)N)[C@@H](N(N=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: O=NN([C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCCCC(C(=O)O)N)c(OC)c(c(c2)OC)OC)C
• InChI: InChI=1S/C26H34N4O7/c1-30(29-34)20-11-8-15-13-22(35-2)24(36-3)25(37-4)23(15)16-9-10-19(21(31)14-17(16)20)28-12-6-5-7-18(27)26(32)33/h9-10,13-14,18,20H,5-8,11-12,27H2,1-4H3,(H,28,31)(H,32,33)/t18?,20-/m0/s1
• InChIKey: YQWRAPKMQMAMIT-IJHRGXPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{[(10S)-3,4,5-trimethoxy-10-[methyl(nitroso)amino]-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-[methyl(nitroso)amino]-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: 164241144
• PubChem CID: 16396224

CALCULATED PROPERTIES

• Acid pKa: 1.8147893
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.3918543
• LogD (pH = 7.4): -0.36266804
• Log P: -0.3604448
• Molar Refractivity: 141.6351 cm^3
• Polarizability: 52.78395 Å^3
• Polar Surface Area: 152.78 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds