6'-de-O-acetylcupacinoside
PubChem CID: 52951500
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| Compound Synonyms | 6'-de-O-acetylcupacinoside, CHEBI:67816, CHEMBL1775013, Q27136292 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C38H60O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGXNHZIZPQGRHQ-QPBQINIHSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -4.389 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.664 |
| Compound Name | 6'-de-O-acetylcupacinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.403 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 724.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.507787000000001 |
| Inchi | InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cupania Cinerea (Plant) Rel Props:Source_db:npass_chem_all