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Basic information
- Standard SMILES
CC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)C(=N3)C=C3NC(C)(C4=C(CC(=O)O)C(C)(CCC(=O)O)C(=CC(=N1)C(CCC(=O)O)=C2CC(=O)O)N4)C(C)(CC(=O)O)C3CCC(=O)O- InChIKey
CJGNMYWHRHHNGH-UHFFFAOYSA-N- Molecular formula
- C44H54N4O16
- Average molar mass
- 894.9 g/mol
- Monoisotopic mass
- 894.35348165
Names & identifiers
- Preferred name
- 3-[8,13,17-Tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid
- IUPAC
- 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid
Database identifiers
- PubChem CID
- 532
Properties
Computed structural propertiesFilling in
- XLogP
- -1.6
- Topological polar surface area
- 347 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 20
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 2,350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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