(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol
PubChem CID: 11773821
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| Compound Synonyms | CHEMBL469435, BDBM50242067, alpha-1-C-(1,10,13-Trihydroxytridecyl)-1,4-dideoxy-1,4-imino-D-arabinitol |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q6P7A9, P04062, Q58D55, Q4FZV0, Q2KIM0, Q42656 |
| Iupac Name | (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol |
| Prediction Hob | 0.0 |
| Target Id | NPT61 |
| Xlogp | -1.4 |
| Molecular Formula | C18H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABLRAGJKLQYRRX-LXHJOMHSSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.316 |
| Rotatable Bond Count | 14.0 |
| Logd | -2.103 |
| Compound Name | (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 395.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.47975660000000053 |
| Inchi | InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1 |
| Smiles | C(CCC(CO)O)CC(CC(CCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all