(1S,4aS,6R,8aR)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
PubChem CID: 21672068
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| Compound Synonyms | CHEMBL466997 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,6R,8aR)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C26H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTEZVUVZFATCKC-NFSVGJMXSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.905 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.502 |
| Compound Name | (1S,4aS,6R,8aR)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.824099800000001 |
| Inchi | InChI=1S/C26H44O9/c1-14(10-12-27)5-7-16-15(23(32)33)6-8-18-25(2,3)19(9-11-26(16,18)4)35-24-22(31)21(30)20(29)17(13-28)34-24/h6,14,16-22,24,27-31H,5,7-13H2,1-4H3,(H,32,33)/t14?,16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1 |
| Smiles | CC(CC[C@@H]1C(=CC[C@H]2[C@]1(CC[C@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)O)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients