Basic information
- CAS
120001-10-7- Standard SMILES
C=C1CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)O)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC- InChIKey
CUOTVUGPGUKGIM-AJVBZHKTSA-N- Molecular formula
- C45H68O15
- Average molar mass
- 849 g/mol
- Monoisotopic mass
- 848.45582146
Overview
Cryptoporic acid E has been reported in Cryptoporus sinensis, Haploporus odorus, and Cryptoporus volvatus with data available.
Names & identifiers
- Preferred name
- Cryptoporic Acid E
- IUPAC
- (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
- English name
- cryptoporic acid E
- Molecular formula
- C45H68O15
- Molecular weight
- 849.01
Names & synonyms
Cryptoporic acid E120001-10-74R12B7J65A(3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid(3S,4R)-4-(((1S,4aR,5R,8aS)-5-(((2S,3R)-3-(((1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl)oxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acidRefChem:128647(3S)-4-(((1S,4aR,5R,8aS)-5-((3-(((1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl)oxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 23
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,640
Physicochemical properties
- FDA UNII
- 4 R12B7J65A · 4R12B7J65A
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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