2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

• ChemBase ID: 157251
• Molecular Formular: C34H59NO14
• Molecular Mass: 705.83056
• Monoisotopic Mass: 705.39355557
• SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
• Canonical SMILES: CCCC[C@H]([C@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](C[C@@H](CCCCCC[C@@H]([C@H](N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C
• 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
• InChIKey: CPCRJSQNWHCGOP-ZBUYIUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
• IUPAC Traditional name: 2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
• Synonyms: Fumonisin B3 solution; 伏马菌素 B3 溶液

Database IDs

• CAS Number: 136379-59-4
• MDL Number: MFCD08458745
• Beilstein Number: 8181181
• PubChem SID: 162251388
• PubChem CID: 71312439

CALCULATED PROPERTIES

• Acid pKa: 3.1587787
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -1.7783259
• LogD (pH = 7.4): -6.8279057
• Log P: 0.79234856
• Molar Refractivity: 174.0798 cm^3
• Polarizability: 69.95746 Å^3
• Polar Surface Area: 268.28 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile: water
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C34H59NO14

DETAILS

Sigma Aldrich - 32606

General description
Certan Vial