(4S)-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID: 163020009
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S)-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIEXYBWLSDBXKL-DJUJMUHLSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -0.999 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.121 |
| Compound Name | (4S)-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0713342000000003 |
| Inchi | InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13+,14-,15-,16+,17-,18-/m0/s1 |
| Smiles | C[C@@H](/C=C/[C@@H]1C(=CC(=O)CC1(C)C)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients