[(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate
PubChem CID: 162918450
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C37H68O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYVPSJUBBPSMMM-QIOFZRNISA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -3.09 |
| Rotatable Bond Count | 31.0 |
| Logd | 2.331 |
| Compound Name | [(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.481 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 672.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.521134200000005 |
| Inchi | InChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32+,33-,34-,35+,37+/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients