(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-18,20,21-trimethyl-3,19,25,27,30,31,33,35,37-nonakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

Systemtic Name: (1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-18,20,21-trimethyl-3,19,25,27,30,31,33,35,37-nonakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Openeye Name: (1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3,19,25,27,30,31,33,35,37-nonahydroxy-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 Name: (1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3,19,25,27,30,31,33,35,37-nonahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid IUPAC Name: (1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3,19,25,27,30,31,33,35,37-nonahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Traditional Name: (1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3,19,25,27,30,31,33,35,37-nonahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid Formula: C41H62O14 MolecularWeight: 778.92258

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C=CC=CC=CC=CC=CC=CC=CC(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)O

Isomeric SMILES

C[C@H]1C=CC=CC=CC=CC=CC=CC=C[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

InChI

InChI=1S/C41H62O14/c1-26-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29(42)22-36-38(40(51)52)35(48)25-41(53,55-36)24-32(45)21-34(47)33(46)19-18-30(43)20-31(44)23-37(49)54-28(3)27(2)39(26)50/h4-17,26-36,38-39,42-48,50,53H,18-25H2,1-3H3,(H,51,52)/t26-,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,38+,39+,41+/m0/s1