(2R,3R,5R,6S)-2-[(2S,32R)-32-hydroxytritriacontan-2-yl]oxy-6-methyloxane-3,5-diol
PubChem CID: 163043077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,5R,6S)-2-[(2S,32R)-32-hydroxytritriacontan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 14.6 |
| Molecular Formula | C39H78O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNTNQUYSMCRJRJ-KJRSCRFXSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.638 |
| Rotatable Bond Count | 32.0 |
| Logd | 3.651 |
| Compound Name | (2R,3R,5R,6S)-2-[(2S,32R)-32-hydroxytritriacontan-2-yl]oxy-6-methyloxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.585 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 627.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.794797600000004 |
| Inchi | InChI=1S/C39H78O5/c1-34(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35(2)43-39-38(42)33-37(41)36(3)44-39/h34-42H,4-33H2,1-3H3/t34-,35+,36+,37-,38-,39-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H](C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients