sodium [(2R,3S,4S,6S)-6-[10-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-13-[(2R,3R)-3-[(11E,15E,19E)-3-methyl-17-methylidene-21-[(2S,3R,5R)-5-(2-methylidenepent-4-enyl)-3-oxidanyl-oxolan-2-yl]henicosa-11,15,19-trienyl]oxiran-2-yl]-1,4,8-tris(oxidanyl)-6-oxidanylidene-tridecyl]-4-oxidanyl-2-(2-oxidanylpropyl)oxan-3-yl] sulfate

Systemtic Name: sodium [(2R,3S,4S,6S)-6-[10-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-13-[(2R,3R)-3-[(11E,15E,19E)-3-methyl-17-methylidene-21-[(2S,3R,5R)-5-(2-methylidenepent-4-enyl)-3-oxidanyl-oxolan-2-yl]henicosa-11,15,19-trienyl]oxiran-2-yl]-1,4,8-tris(oxidanyl)-6-oxidanylidene-tridecyl]-4-oxidanyl-2-(2-oxidanylpropyl)oxan-3-yl] sulfate Openeye Name: sodium [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[(2R,3R)-3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylenepent-4-enyl)tetrahydrofuran-2-yl]-3-methyl-17-methylene-henicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tridecyl]tetrahydropyran-3-yl] sulfate CAS Name: sodium [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[(2R,3R)-3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylenepent-4-enyl)-2-oxolanyl]-3-methyl-17-methyleneheneicosa-11,15,19-trienyl]-2-oxiranyl]-6-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]tridecyl]-3-oxanyl] sulfate IUPAC Name: sodium [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[(2R,3R)-3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylidenepent-4-enyl)oxolan-2-yl]-3-methyl-17-methylidenehenicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytridecyl]oxan-3-yl] sulfate Traditional Name: sodium [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[(2R,3R)-3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylenepent-4-enyl)tetrahydrofuran-2-yl]-3-methyl-17-methylene-heneicosa-11,15,19-trienyl]oxiran-2-yl]-6-keto-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tridecyl]tetrahydropyran-3-yl] sulfate Formula: C62H103NaO20S MolecularWeight: 1223.52399

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCCCCC=CCCC=CC(=C)CC=CCC1C(CC(O1)CC(=C)CC=C)O)CCC2C(O2)CCCC(CC(CC(=O)CC(CCC(C3CC(C(C(O3)CC(C)O)OS(=O)(=O)[O-])O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Na+]

Isomeric SMILES

CC(CCCCCCC/C=C/CC/C=C/C(=C)C/C=C/C[C@H]1[C@@H](C[C@H](O1)CC(=C)CC=C)O)CC[C@@H]2[C@H](O2)CCCC(CC(CC(=O)CC(CCC([C@@H]3C[C@@H]([C@@H]([C@H](O3)CC(C)O)OS(=O)(=O)[O-])O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O.[Na+]

InChI

InChI=1S/C62H104O20S.Na/c1-6-21-42(4)32-48-37-50(69)52(77-48)26-19-18-24-40(2)22-16-14-12-10-8-7-9-11-13-15-17-23-41(3)28-31-54-53(79-54)27-20-25-47(78-62-60(73)59(72)58(71)57(39-63)81-62)36-46(67)35-45(66)34-44(65)29-30-49(68)55-38-51(70)61(82-83(74,75)76)56(80-55)33-43(5)64;/h6,8,10,16,18-19,22,41,43-44,46-65,67-73H,1-2,4,7,9,11-15,17,20-21,23-39H2,3,5H3,(H,74,75,76);/q;+1/p-1/b10-8+,19-18+,22-16+;/t41?,43?,44?,46?,47?,48-,49?,50-,51+,52+,53-,54-,55+,56-,57-,58-,59+,60-,61+,62-;/m1./s1