(1S,3R,4E,6E,8E,10E,12E,14E,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxohexyl]Amino]Oxan-2-Yl]Oxy-19,25,27,30,31,33,35,37-Octahydroxy-18,20,21-Trimethyl-23-Oxo-22,39-Dioxabicyclo[33.3.1]Nonatriaconta-4,6,8,10,12,14,16-Heptaene-38-Carboxylic Acid
[CAS# 78107-92-3]

Identification

• Name: (1S,3R,4E,6E,8E,10E,12E,14E,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxohexyl]Amino]Oxan-2-Yl]Oxy-19,25,27,30,31,33,35,37-Octahydroxy-18,20,21-Trimethyl-23-Oxo-22,39-Dioxabicyclo[33.3.1]Nonatriaconta-4,6,8,10,12,14,16-Heptaene-38-Carboxylic Acid
• Synonyms: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxohexyl]Amino]Oxan-2-Yl]Oxy-19,25,27,30,31,33,35,37-Octahydroxy-18,20,21-Trimethyl-23-Oxo-22,39-Dioxabicyclo[33.3.1]Nonatriaconta-4,6,8,10,12,14,16-Heptaene-38-Carboxylic Acid; (1S,3R,4E,6E,8E,10E,12E,14E,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxo-Hexyl]Amino]Tetrahydropyran-2-Yl]Oxy-19,25,27,30,31,33,35,37-Octahydroxy-18,20,21-Trimethyl-23-Oxo-22,39-Dioxabicyclo[33.3.1]Nonatriaconta-4,6,8,10,12,14,16-Heptaene-38-Carboxylic Acid; (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxo-Hexyl]Amino]Tetrahydropyran-2-Yl]Oxy-19,25,27,30,31,33,35,37-Octahydroxy-18,20,21-Trimethyl-23-Oxo-22,39-Dioxabicyclo[33.3.1]Nonatriaconta-4,6,8,10,12,14,16-Heptaene-38-Carboxylic Acid
• Molecular Formula: C₅₃H₈₃NO₂₂
• Molecular Weight: 1086.23
• CAS Registry Number: 78107-92-3
• SMILES: [C@@H]13O[C@@](O)(C[C@H](O)[C@H]1C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(O[C@H]([C@@H]([C@H](O)[C@@H](C)\C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]2O)C)C3)C)C)=O
• InChI: 1S/C53H83NO22/c1-29-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(75-52-50(69)45(47(66)32(4)74-52)54-27-40(62)48(67)49(68)41(63)28-55)24-42-44(51(70)71)39(61)26-53(72,76-42)25-35(58)22-38(60)37(59)20-19-33(56)21-34(57)23-43(64)73-31(3)30(2)46(29)65/h5-18,29-39,41-42,44-50,52,54-61,63,65-69,72H,19-28H2,1-4H3,(H,70,71)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+/t29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39-,41+,42-,44+,45-,46+,47+,48+,49+,50-,52-,53+/m0/s1
• InChIKey: LCPVUNFJQJJSDB-AHYKIKMVSA-N

Properties

• Density: 1.4g/cm³ (Cal.)
• Boiling point: 1301.66°C at 760 mmHg (Cal.)
• Flash point: 741.017°C (Cal.)