5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid
PubChem CID: 11968784
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| Topological Polar Surface Area | 283.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -7.7 |
| Molecular Formula | C18H34N4O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLEHZOMZLCBMKF-TXHKITKMSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.729 |
| Rotatable Bond Count | 11.0 |
| Logd | -2.402 |
| Compound Name | 5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.217 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.4477867999999994 |
| Inchi | InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7?,8-,9-,10-,11+,12-,13-,14+,16+,18-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@](O1)(CNC(CCCN=C(N)N)C(=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients