(2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyoctacos-9-en-2-yl]octadecanamide
PubChem CID: 163053812
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyoctacos-9-en-2-yl]octadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 15.9 |
| Molecular Formula | C46H91NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMSTYORGQUJTHV-IAZNAPCKSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -1.914 |
| Rotatable Bond Count | 42.0 |
| Logd | 5.46 |
| Compound Name | (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyoctacos-9-en-2-yl]octadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 753.685 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 753.685 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 754.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.962856999999998 |
| Inchi | InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)/b33-31+/t41-,42-,43+,44-,45+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients