(19Z,21E,23E,25E,27E,29E,31E)-33-[(3-Amino-3,6-Dideoxy-beta-D-Mannopyranosyl)Oxy]-17-[7-(4-Aminophenyl)-5-Hydroxy-7-Oxo-2-Heptanyl]-1,3,5,9,11,37-Hexahydroxy-18-Methyl-13,15-Dioxo-16,39-Dioxabicyclo[3 3.3.1]Nonatriaconta-19,21,23,25,27,29,31-Heptaene-36-Carboxylic Acid
[CAS# 12698-99-6]

Identification

• Name: (19Z,21E,23E,25E,27E,29E,31E)-33-[(3-Amino-3,6-Dideoxy-beta-D-Mannopyranosyl)Oxy]-17-[7-(4-Aminophenyl)-5-Hydroxy-7-Oxo-2-Heptanyl]-1,3,5,9,11,37-Hexahydroxy-18-Methyl-13,15-Dioxo-16,39-Dioxabicyclo[3 3.3.1]Nonatriaconta-19,21,23,25,27,29,31-Heptaene-36-Carboxylic Acid
• Synonyms: Trichomycin A; C13450
• Molecular Formula: C₅₈H₈₄N₂O₁₈
• Molecular Weight: 1097.29
• CAS Registry Number: 12698-99-6
• SMILES: O=C(c1ccc(N)cc1)CC(O)CCC(C)C4OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)OC(C(C(=O)O)C(O)C2)CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C4C
• InChI: 1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14-,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1
• InChIKey: IDWJWYPAJJDASX-XRIVRNFESA-N

Properties

• Density: 1.33g/cm³ (Cal.)
• Boiling point: 1262.666°C at 760 mmHg (Cal.)
• Flash point: 717.435°C (Cal.)
• Refractive index: 1.622 (Cal.)