Basic information
- CAS
108266-17-7- Standard SMILES
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(C)=O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C- InChIKey
MLKLDZRMDWHDHH-BSKDZVIVSA-N- Molecular formula
- C41H70O10
- Average molar mass
- 723 g/mol
- Monoisotopic mass
- 722.49689843
Overview
Nigericin, (28S)- has been reported in Streptomyces hygroscopicus with data available.
Names & identifiers
- Preferred name
- Nigericin, (28S)-
- IUPAC
- (3R)-3-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]butan-2-one
Names & synonyms
Nigericin, (28S)-108266-17-7DTXSID30910663(3R)-3-[(2R,3S,6R)-6-[[(1R,3S,6R,7R,9R)-3-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-1,3,6-trimethyl-4,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyl-tetrahydropyran-2-yl]butan-2-one(3R)-3-[(2R,3S,6R)-6-{[(2S,4R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5S,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]butan-2-one3-{6-[(2-{5'-[6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl[2,2'-bioxolan]-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)methyl]-3-methyloxan-2-yl}butan-2-one
Database identifiers
- CAS
108266-17-7- PubChem CID
- 73280
- DTXSID
DTXSID30910663
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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