Gentamicinsulfate salt
PubChem CID: 9898639
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCH-9724, Gentamicinsulfate salt, CHEMBL3039597, BDBM50476074 |
|---|---|
| Topological Polar Surface Area | 627.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Uniprot Id | P08164, O14746, n.a., P00374, P00376 |
| Iupac Name | (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT2818 |
| Molecular Formula | C60H123N15O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPEFREDMMVQEPL-RWPARATISA-N |
| Fcsp3 | 1.0 |
| Logs | -1.11 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.773 |
| Compound Name | Gentamicinsulfate salt |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1389.9 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1389.9 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1390.7 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4539863999999985 |
| Inchi | InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20, 1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19, 1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h9-20,25-29H,5-8,22-24H2,1-4H3, 8-19,25-28H,4-7,21-24H2,1-3H3, 8-18,24-27H,3-7,20-23H2,1-2H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+, 8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+, 8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m110/s1 |
| Smiles | CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N.CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC.C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all