Basic information
- CAS
35988-26-2- Standard SMILES
C=C1[C@@H]2CCC3[C@@]4(C)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)[O-])(C(=O)[O-])C4CC[C@@]3(C2)[C@@H]1O.[K+].[K+]- InChIKey
FPJGZZYAZUKPAD-NBKMCPERSA-L- Molecular formula
- C31H44K2O18S2
- Average molar mass
- 847 g/mol
- Monoisotopic mass
- 846.1243199
Names & identifiers
- Preferred name
- dipotassium;(1S,9R,13R,15R)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylate
- IUPAC
- dipotassium;(1S,9R,13R,15R)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylate
Names & synonyms
35988-26-2DTXSID90275386dipotassium;(1S,9R,13R,15R)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylateDipotassium (5xi,9xi)-15beta-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfohexopyranosyl]oxy}-13alpha-kaur-16-ene-18,19-dioate
Database identifiers
- CAS
35988-26-2- PubChem CID
- 36403
- DTXSID
DTXSID90275386
Properties
Computed structural properties
- Topological polar surface area
- 309 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 11
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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