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1422359-85-0 | 1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,11S,12S)-12-amino-4,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
CAS No: 1422359-85-0 Catalog No: AG0011T7 MDL No:
Product Description
Catalog Number:
AG0011T7
Chemical Name:
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,11S,12S)-12-amino-4,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
CAS Number:
1422359-85-0
Molecular Formula:
C34H59NO14
Molecular Weight:
705.8306
IUPAC Name:
2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
InChI:
InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1
InChI Key:
CPCRJSQNWHCGOP-KUHXKYQKSA-N
SMILES:
CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](C[C@@H](CCCCCC[C@@H]([C@@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
705.394g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
705.839g/mol
Monoisotopic Mass:
705.394g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
268A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
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|---|---|
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| Comparison of the toxicity of several fumonisin derivatives in a 28-day feeding study with female B6C3F(1) mice. | Toxicology and applied pharmacology 20021215 |
| Determination of total fumonisins in corn by competitive direct enzyme-linked immunosorbent assay: collaborative study. | Journal of AOAC International 20020101 |
| Evaluation of fumonisin-aflatoxin co-occurrence in Brazilian corn hybrids by ELISA. | Food additives and contaminants 20010801 |
| The toxicity of fumonisin B1, B2, and B3, individually and in combination, in chicken embryos. | Poultry science 20010401 |
| Preparatory isolation of mycotoxins from solid phase fungal cultures. | Methods in molecular biology (Clifton, N.J.) 20010101 |
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