[(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-4,6-dihydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-2-methylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]methyl acetate
PubChem CID: 132487983
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| Compound Synonyms | CHEMBL4214704 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-4,6-dihydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-2-methylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPXWUWUPKZUHSJ-ORTCLXOLSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.75 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.818 |
| Compound Name | [(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-4,6-dihydroxy-1-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-2-methylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3951612000000013 |
| Inchi | InChI=1S/C24H34O10/c1-13-8-19(28)23(11-32-15(3)26)17(4-5-18(27)24(23)12-33-24)22(13,10-31-14(2)25)7-6-16-9-20(29)34-21(16)30/h9,13,17-20,27-29H,4-8,10-12H2,1-3H3/t13-,17-,18+,19+,20?,22-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@]1(CCC3=CC(OC3=O)O)COC(=O)C)CC[C@@H]([C@]24CO4)O)COC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients