(2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide
PubChem CID: 162930247
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | FCAKZIOQFYLAFJ-QXOSNMIRSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 41.0 |
| Heavy Atom Count | 60.0 |
| Compound Name | (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 859.675 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 859.675 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 860.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -10.317461599999998 |
| Inchi | InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-39(51)42(54)35-41(53)38(37-59-48-46(57)45(56)44(55)43(36-50)60-48)49-47(58)40(52)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h27,29,38-46,48,50-57H,3-26,28,30-37H2,1-2H3,(H,49,58)/b29-27+/t38-,39-,40+,41-,42+,43+,44+,45-,46+,48+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)O)O)O |
| Xlogp | 12.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C48H93NO11 |
- 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