Neopolyoxin B
(1S,2R,4R,5R,10R,11S,14S,15R,16R,18S)-5,16-dihydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Also Known As: Neopolyoxin B|Ergost-2-en-1-one, 6,7:22,26:24,25-triepoxy-5,16,26-trihydroxy-, (5alpha,6alpha,7alpha,16alpha,22R,24S,25S,26R)-|(20S)-5,16alpha-Dihydroxy-20-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-5alpha,6beta,7beta-6,7-epoxypregn-2-en-1-one|5,16-Dihydroxy-20-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)-6,7-epoxypregn-2-en-1-one|Ergost-2-en-1-one,6,7:22,26:24,25-triepoxy-5,16,26-trihydroxy-,(5alpha,6alpha,7alpha,16alpha,22R,24S,25S,26R)
| Molecular Formula | C28H40O7 |
|---|---|
| Molecular Weight | 488.2774 g/mol |
| LogP | 2.3543 |
| Topological Polar Surface Area | 112.05 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 488.2774 |
| Monoisotopic Mass | 488.2774 |
| Heavy Atoms | 35 |
| Complexity | 1013.26483 |
Chemical Identifiers
| CAS Number | 75005-66-2 |
|---|---|
| SMILES | C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@@H]6[C@@H](O6)[C@@]7([C@@]5(C(=O)C=CC7)C)O)C)O |
Product Overview
Neopolyoxin B (CAS 75005-66-2), with molecular formula C28H40O7 and molecular weight 488.2774 g/mol. IUPAC: (1S,2R,4R,5R,10R,11S,14S,15R,16R,18S)-5,16-dihydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.
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