Sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,25Z,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-1 5,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (1:1:1)
[CAS# 87687-70-5]

Identification

• Name: Sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,25Z,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-1 5,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (1:1:1)
• Molecular Formula: C₇₁H₁₁₂NNaO₂₁
• Molecular Weight: 1338.63
• CAS Registry Number: 87687-70-5
• SMILES: [Na+].[O-]C(=O)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4CC[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](O)[C@@]23C.O=C(O)[C@@H]1[C@@H](O)C[C@]3(O)O[C@H]1C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C3)C
• InChI: 1S/C47H73NO17.C24H40O4.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+1/p-1/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-;;/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m01./s1
• InChIKey: NFHDUMMQBQTVTR-FSSPMYAESA-M

Properties

• Boiling point: 1140.4°C at 760 mmHg (Cal.)
• Flash point: 643.5°C (Cal.)