14,15-Dihydroclerodin
PubChem CID: 11812163
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| Compound Synonyms | 14,15-dihydroclerodin, CHEBI:67464, [(4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate, ((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)-5,6-dimethyloctahydro-8aH-spiro(naphthalene-1,2'-oxiran)-8a-yl)methyl acetate, ((4R,4aR,5S,7R,8S,8aR)-8-((3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate, Q27135931 |
|---|---|
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLFMZGODSSXZRK-NVSXQWMQSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.59 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.751 |
| Compound Name | 14,15-Dihydroclerodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.053179000000002 |
| Inchi | InChI=1S/C24H36O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h14,17-21H,5-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients