Gal(b1-3)[GlcNAc(b1-6)]Gal(b1-4)b-Glc
PubChem CID: 91852535
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| Compound Synonyms | CHEBI:155328, Gal(b1-3)[GlcNAc(b1-6)]Gal(b1-4)b-Glc, beta-D-galacto-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose, N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-2-3/a4-b1_b3-c1_b6-d1 |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -8.5 |
| Molecular Formula | C26H45NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFGVXIPWHNYMBB-AHPNUANZSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -0.725 |
| Rotatable Bond Count | 11.0 |
| Logd | -3.853 |
| Compound Name | Gal(b1-3)[GlcNAc(b1-6)]Gal(b1-4)b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 707.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 707.248 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 707.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6268815999999973 |
| Inchi | InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)12(32)7(2-28)44-24(11)42-5-10-14(34)22(48-25-19(39)16(36)13(33)8(3-29)45-25)20(40)26(46-10)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients