Cleocin (TN)
PubChem CID: 29029
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| Compound Synonyms | Clindamycine [French], CHEBI:3745, 7-CDL, Cleocin (TN), Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside, SCHEMBL537702, CHEMBL376185, DTXSID90928608, DB01190, PD009752, NS00008463, AB01018248-03, Q422273, BRD-A43673346-001-01-1, BRD-A43673346-311-07-1, (2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide, 13441-63-9, methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside, Methyl 7-chloro-6,7,8-trideoxy-6-{[hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene]amino}-1-thiooctopyranoside |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C18H33ClN2O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDLRVYVGXIQJDK-NOWPCOIGSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Cleocin (TN) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.18 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.18 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 425.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3077442000000006 |
| Inchi | InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 |
| Smiles | CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients