Basic information
- CAS
35481-70-0- Standard SMILES
CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2- InChIKey
NXKWGKNTUFLKGN-NLDKIVAHSA-N- Molecular formula
- C31H42O12
- Average molar mass
- 606.7 g/mol
- Monoisotopic mass
- 606.26762677
Overview
Clerodendrin A is a furofuran.
Names & identifiers
- Preferred name
- Clerodendrin A
- IUPAC
- [(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate
- English name
- Clerodendrin A
- Molecular formula
- C31H42O12
- Molecular weight
- 606.65798
Names & synonyms
Clerodendrin A35481-70-0[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoateDTXSID30331718((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetyloxy-2-methylbutanoate(1R,2S,3R,4AR,5R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro(naphthalene-1,2'-oxirane)-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid(1R,2S,3R,4AR,5R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acidRefChem:126939DTXCID30282812((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-spiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetoxy-2-methyl-butanoate
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,240
Chemistry & industry
Suppliers1 total
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
Additional notes
DefinitionChEBI: Clerodendrin A is a furofuran.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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