Unii-4W8R3urs2H
PubChem CID: 12810390
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| Compound Synonyms | Gentamicin A, UNII-4W8R3URS2H, 4W8R3URS2H, 13291-74-2, GENTAMICIN A [MI], Q27260590, (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol, D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(3-DEOXY-3-(METHYLAMINO)-.ALPHA.-D-XYLOPYRANOSYL-(1->6))-2-DEOXY-, D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy- |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -6.4 |
| Molecular Formula | C18H36N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKKVGKXCMYHKSL-OWLCRXJJSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.516 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.184 |
| Compound Name | Unii-4W8R3urs2H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.243 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6643751999999985 |
| Inchi | InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 |
| Smiles | CN[C@H]1[C@H](CO[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients