(2R,3R,5R,6S)-2-[(2S,30R)-30-hydroxyhentriacontan-2-yl]oxy-6-methyloxane-3,5-diol
PubChem CID: 162866317
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,5R,6S)-2-[(2S,30R)-30-hydroxyhentriacontan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 13.5 |
| Molecular Formula | C37H74O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISFUNFFDURKFKN-MZQJUSTQSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.32 |
| Rotatable Bond Count | 30.0 |
| Logd | 4.451 |
| Compound Name | (2R,3R,5R,6S)-2-[(2S,30R)-30-hydroxyhentriacontan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.554 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.554 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 599.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.072462800000004 |
| Inchi | InChI=1S/C37H74O5/c1-32(38)29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(2)41-37-36(40)31-35(39)34(3)42-37/h32-40H,4-31H2,1-3H3/t32-,33+,34+,35-,36-,37-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H](C)CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients