(4S)-4-[[(5S)-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]oxypentanamide
PubChem CID: 163000483
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S)-4-[[(5S)-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]oxypentanamide |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C19H32N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZRLOEMSFJRXLA-CVDWVTMGSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -0.601 |
| Rotatable Bond Count | 11.0 |
| Logd | -2.19 |
| Compound Name | (4S)-4-[[(5S)-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]oxypentanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.201 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.10419839999999914 |
| Inchi | InChI=1S/C19H32N2O11/c1-30-17-10(4-19(29,8-23)5-11(17)24)21-9(2-3-13(20)25)7-31-18-16(28)15(27)14(26)12(6-22)32-18/h9,12,14-16,18,21-23,26-29H,2-8H2,1H3,(H2,20,25)/t9-,12+,14+,15-,16+,18+,19-/m0/s1 |
| Smiles | COC1=C(C[C@](CC1=O)(CO)O)N[C@@H](CCC(=O)N)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients