(5S,7R,7aR)-2-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid
PubChem CID: 71746449
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| Compound Synonyms | CHEMBL2407422 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S,7R,7aR)-2-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C20H33N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROCRXXKTPUNFPT-OYNMVNHISA-N |
| Fcsp3 | 0.8 |
| Logs | -1.109 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.408 |
| Compound Name | (5S,7R,7aR)-2-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3-imino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.227 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 443.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0473814000000015 |
| Inchi | InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12?,13-,14+,15-,16+,17-,19+/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@H]([C@H]2N1C(=N)N(C2)CC(CCO[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all