4-hydroxy-4-[(E,3S)-3-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 11968327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | 4-hydroxy-4-[(E,3S)-3-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.2 |
| Molecular Formula | C31H50O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNDOMGYJMYEKQR-CJPKRSDDSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -2.531 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.012 |
| Compound Name | 4-hydroxy-4-[(E,3S)-3-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.3 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 710.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8492826000000027 |
| Inchi | InChI=1S/C31H50O18/c1-12-7-14(35)8-30(3,4)31(12,43)6-5-13(2)44-29-26(49-28-24(42)22(40)19(37)16(10-33)46-28)25(20(38)17(11-34)47-29)48-27-23(41)21(39)18(36)15(9-32)45-27/h5-7,13,15-29,32-34,36-43H,8-11H2,1-4H3/b6-5+/t13-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-,29-,31?/m0/s1 |
| Smiles | CC1=CC(=O)CC(C1(/C=C/[C@H](C)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients