16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-
PubChem CID: 25107527
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| Compound Synonyms | 16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-, SCHEMBL10060809, (2s,4s)-2,4-dihydroxyheptadec-16-enyl acetate, 2,4-dihydroxyheptadec-16-enyl acetate, >=95% (LC/MS-ELSD) |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C19H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLBYRERHXBTBBR-OALUTQOASA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.033 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.758 |
| Compound Name | 16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.150356599999999 |
| Inchi | InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)OC[C@H](C[C@H](CCCCCCCCCCCC=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients