[(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-1-[2-(furan-3-yl)-2-hydroxyethyl]-4,6-dihydroxy-2-methylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]methyl acetate
PubChem CID: 132487985
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| Compound Synonyms | CHEMBL4211554 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-1-[2-(furan-3-yl)-2-hydroxyethyl]-4,6-dihydroxy-2-methylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C24H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMLZXWPARSWGNV-AKECMIRLSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.765 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.918 |
| Compound Name | [(1R,2R,4S,4aR,5R,6S,8aR)-4a-(acetyloxymethyl)-1-[2-(furan-3-yl)-2-hydroxyethyl]-4,6-dihydroxy-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 | 466.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.534088612121213 |
| Inchi | InChI=1S/C24H34O9/c1-14-8-21(29)23(12-32-16(3)26)19(4-5-20(28)24(23)13-33-24)22(14,11-31-15(2)25)9-18(27)17-6-7-30-10-17/h6-7,10,14,18-21,27-29H,4-5,8-9,11-13H2,1-3H3/t14-,18?,19-,20+,21+,22-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@]1(CC(C3=COC=C3)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