2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide
PubChem CID: 54671718
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| Compound Synonyms | CHEBI:69334, 2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide, CHEMBL1911136, DTXSID001101378, Q27137676, (3aS,4S,4aS,5R,7S,7aS,9aS)-4,5-dihydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl acetate, (3aS,4S,4aS,5R,7S,7aS,9aS)-7-(Acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-4,5-dihydroxy-5,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2(3H)-one, 1333396-75-0 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCZBMGWSWYHCAA-PDNFSXIVSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.546 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.487 |
| Compound Name | 2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8767134000000003 |
| Inchi | InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all