(3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6S)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
PubChem CID: 145948806
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| Compound Synonyms | CHEMBL4299399, BDBM50499988 |
|---|---|
| Topological Polar Surface Area | 321.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6S)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT497 |
| Xlogp | -8.5 |
| Molecular Formula | C25H43NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUFXOAAUWZOOIT-ZJGALDLUSA-N |
| Fcsp3 | 0.92 |
| Logs | -0.282 |
| Rotatable Bond Count | 9.0 |
| Logd | -2.521 |
| Compound Name | (3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6S)-5-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 645.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.125130399999999 |
| Inchi | InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21+,22-,23?,24-,25-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients