(Z,5E)-5-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]pent-3-en-2-one
PubChem CID: 163101972
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,5E)-5-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLCCGVNLPKLTCD-QPEGOCFCSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.561 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.415 |
| Compound Name | (Z,5E)-5-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]pent-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.6275016000000004 |
| Inchi | InChI=1S/C20H32O8/c1-11(22)6-5-7-14-19(2,3)8-12(23)9-20(14,4)28-18-17(26)16(25)15(24)13(10-21)27-18/h5-7,12-13,15-18,21,23-26H,8-10H2,1-4H3/b6-5-,14-7+/t12-,13+,15+,16-,17+,18-,20+/m0/s1 |
| Smiles | CC(=O)/C=C\C=C/1\[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients