(4R)-4-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID: 163020472
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| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R)-4-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Is Pains | False |
| Molecular Formula | C19H31NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LELNPYJXQDAQQF-XJXGYPLNSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (4R)-4-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.185 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 465.185 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 465.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.15479759999999887 |
| Inchi | InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25)/t9-,12-,14-,15+,16-,18-,19-/m1/s1 |
| Smiles | COC1=C(C[C@@](CC1=O)(CO)O)N[C@H](CCC(=O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients