(5R)-1-[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one
PubChem CID: 162855320
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R)-1-[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C19H29NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUWTZBOJJBRSIK-JSWWDMIRSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -0.98 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.573 |
| Compound Name | (5R)-1-[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 447.174 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 447.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2607905999999994 |
| Inchi | InChI=1S/C19H29NO11/c1-29-17-10(4-19(28,8-22)5-11(17)23)20-9(2-3-13(20)24)7-30-18-16(27)15(26)14(25)12(6-21)31-18/h9,12,14-16,18,21-22,25-28H,2-8H2,1H3/t9-,12-,14-,15+,16-,18-,19+/m1/s1 |
| Smiles | COC1=C(C[C@](CC1=O)(CO)O)N2[C@H](CCC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients