(1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-17,19,25,27,29,32,33,35,37-nonakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid

Systemtic Name: (1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-17,19,25,27,29,32,33,35,37-nonakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid Openeye Name: (1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17,19,25,27,29,32,33,35,37-nonahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid CAS Name: (1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-17,19,25,27,29,32,33,35,37-nonahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid IUPAC Name: (1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17,19,25,27,29,32,33,35,37-nonahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid Traditional Name: (1S,3R,4E,6E,8E,10E,14E,18R,19S,20S,21R,25S,27R,29S,32S,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17,19,25,27,29,32,33,35,37-nonahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14-pentaene-38-carboxylic acid Formula: C47H77NO18 MolecularWeight: 944.11018

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(OC(=O)CC(CC(CC(CCC(C(CC2(CC(C(C(O2)CC(C=CC=CC=CC=CCCC=CCC(C(C1O)C)O)OC3C(C(C(C(O3)C)O)N)O)C(=O)O)O)O)O)O)O)O)O)C

Isomeric SMILES

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

InChI

InChI=1S/C47H77NO18/c1-26-28(3)63-39(56)22-32(51)21-31(50)20-30(49)18-19-35(53)36(54)24-47(62)25-37(55)40(45(60)61)38(66-47)23-33(65-46-44(59)41(48)43(58)29(4)64-46)16-14-12-10-8-6-5-7-9-11-13-15-17-34(52)27(2)42(26)57/h5-8,10,12-16,26-38,40-44,46,49-55,57-59,62H,9,11,17-25,48H2,1-4H3,(H,60,61)/b7-5+,8-6+,12-10+,15-13+,16-14+/t26-,27-,28-,29-,30+,31-,32+,33+,34?,35+,36-,37+,38+,40-,41+,42-,43-,44+,46+,47-/m1/s1