(1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriacontane-38-carboxylic acid

Systemtic Name: (1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriacontane-38-carboxylic acid Openeye Name: (1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-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]nonatriacontane-38-carboxylic acid CAS Name: (1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriacontane-38-carboxylic acid IUPAC Name: (1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriacontane-38-carboxylic acid Traditional Name: (1S,3S,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriacontane-38-carboxylic acid Formula: C47H87NO17 MolecularWeight: 938.19018

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCCCCCCCCCCCC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

Isomeric SMILES

C[C@H]1CCCCCCCCCCCCCC[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

InChI

InChI=1S/C47H87NO17/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/h27-38,40-44,46,49-54,56-58,61H,5-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1