(2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol
PubChem CID: 163024280
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 12.4 |
| Molecular Formula | C35H70O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZXRXSHFWUBVTK-AXLHTJFBSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.345 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.399 |
| Compound Name | (2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.522 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 570.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.350128000000003 |
| Inchi | InChI=1S/C35H70O5/c1-30(36)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-31(2)39-35-34(38)29-33(37)32(3)40-35/h30-38H,4-29H2,1-3H3/t30-,31-,32+,33-,34-,35-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCCCCC[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