| 2D Structure | |
| CID | 44575936 |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36-,38+,39-,40-,41+,42-/m0/s1 |
| InChI Key | KLBQQJXKVACGIQ-DMBDAVFKSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C42H62O16 |
| Molecular Weight | 822.9 |
| synonyms | ['ABRUSOSIDE D', '(2S,3S,4S,5R,6R)-6-((2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', 'RefChem:108550', 'Abrusogenin-3-beta-D-glucopyranosyl)-(1-2)-beta-D-glucuronopyranoside', '(22S,24Z)-3beta-(beta-D-glucuronopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid', 'CHEMBL500346', 'SCHEMBL29407341'] |
From Pubchem