(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2S,3S,4S,5S,6S)-4-azanyl-3,5,6-tris(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

Systemtic Name: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2S,3S,4S,5S,6S)-4-azanyl-3,5,6-tris(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Openeye Name: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2S,3S,4S,5S,6S)-4-amino-3,5,6-trihydroxy-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid CAS Name: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2S,3S,4S,5S,6S)-4-amino-3,5,6-trihydroxy-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid IUPAC Name: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2S,3S,4S,5S,6S)-4-amino-3,5,6-trihydroxyoxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Traditional Name: (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19S,20S,21R,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2S,3S,4S,5S,6S)-4-amino-3,5,6-trihydroxy-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-39-oxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Formula: C47H73NO17 MolecularWeight: 924.07902

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=O)CC(CC(CCC(C(CC(CC2(CC(C(C(O2)CC(C=CC=CC=CC=CC=CC=CC=CC(C(C1C)O)C)OC3C(C(C(C(O3)O)O)N)O)C(=O)O)O)O)O)O)O)O)O

Isomeric SMILES

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

InChI

InChI=1S/C47H73NO17/c1-27-16-14-12-10-8-6-4-5-7-9-11-13-15-17-34(63-46-43(58)40(48)42(57)45(61)64-46)24-38-39(44(59)60)37(55)26-47(62,65-38)25-33(52)23-36(54)35(53)19-18-30(49)21-32(51)22-31(50)20-28(2)29(3)41(27)56/h4-17,27-30,32-43,45-46,49,51-58,61-62H,18-26,48H2,1-3H3,(H,59,60)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t27-,28+,29-,30+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42-,43-,45-,46-,47+/m0/s1