Basic information
- CAS
83796-99-0- Standard SMILES
CC(C)=CCC(O)C(C)CCCC1(C)OCC2(CC(=O)[O-])CCC1O2.CC(C)=CCC(O)C(C)CCCC1(C)OCC2(CC(=O)[O-])CCC1O2.[Ca+2]- InChIKey
CYGFELACLUIGFX-UHFFFAOYSA-L- Molecular formula
- C40H66CaO10
- Average molar mass
- 747 g/mol
- Monoisotopic mass
- 746.4281891
Overview
structure given in first source; RN given refers to Ca[2:1]salt
Names & identifiers
- Preferred name
- Orf 13811
- IUPAC
- calcium bis(2-[4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate)
Names & synonyms
Orf-1381183796-99-0Orf 13811RefChem:168458DTXSID601003847calcium bis[2,7:3,6-dianhydro-6-(carboxylatomethyl)-1,4,5-trideoxy-2-(5-hydroxy-4,8-dimethylnon-7-en-1-yl)heptitol]Calcium;2-[4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate3,8-Dioxabicyclo(3.2.1)octane-1-acetic acid, 4-(5-hydroxy-4,8-dimethyl-7-nonenyl)-4-methyl-, calcium salt (2:1)
Database identifiers
- CAS
83796-99-0- PubChem CID
- 134355
- DTXSID
DTXSID601003847
Properties
Computed structural properties
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 493
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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