[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID: 57403928
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1951713 |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C49H90O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URPVRQMPLAUDPR-KSUIPSQJSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -2.952 |
| Rotatable Bond Count | 41.0 |
| Logd | 4.284 |
| Compound Name | [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.628 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.628 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 919.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.416812799999997 |
| Inchi | InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all