(2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide
PubChem CID: 162905225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| 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-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.2 |
| Molecular Formula | C41H81NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXDZLFUHDRROSD-VSNVWPBOSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -2.087 |
| Rotatable Bond Count | 37.0 |
| Logd | 5.174 |
| Compound Name | (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 683.606 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 683.606 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 684.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.150720000000003 |
| Inchi | InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCC)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 Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients