Dihydro-daturalactone
(1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one
Also Known As: Dihydro-daturalactone|Ergost-24-en-26-oic acid, 6,7-epoxy-1-oxo-5,12,17,22-tetrahydroxy-, delta-lactone, (5-alpha,6-alpha,7-alpha,12-alpha,22S)-|5,12,17-Trihydroxy-6,7:22,26-diepoxyergost-24-ene-1,26-dione|(22S)-5,12alpha,17-Trihydroxy-5alpha,6alpha,7alpha-6,7:22,26-diepoxyergost-24-ene-1,26-dione
| Molecular Formula | C28H40O7 |
|---|---|
| Molecular Weight | 488.2774 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 488.2774 |
| Monoisotopic Mass | 488.2774 |
| Heavy Atoms | 35 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 67191-86-0 |
|---|---|
| SMILES | CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)CCC6)C)O)O)C)O)C |
| InChIKey | XWBFXVWMDFGPAG-HGCJDKBFSA-N |
Product Overview
Dihydro-daturalactone (CAS 67191-86-0), with molecular formula C28H40O7 and molecular weight 488.2774 g/mol. IUPAC: (1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one.
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