(4S,5S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID: 162954688
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,5S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C19H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUUMPMJOJKTIFJ-LWVWRPHDSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.518 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.671 |
| Compound Name | (4S,5S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5090280000000008 |
| Inchi | InChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11-,13+,14+,15-,16+,17-,18-,19-/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@]([C@@]1(/C=C/[C@H](C)O)O)(C)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients