Basic information
- CAS
178943-64-1- Standard SMILES
C[C@H]1NC(=O)C[C@@]2([C@@](C)(O)C(=O)O)CC[C@@](C)(O)[C@@H](S2)[C@@H](O)C(=O)/C=C/C=C\c2csc1n2- InChIKey
FTPLLAAHGQZGSB-GNRCQJCNSA-N- Molecular formula
- C22H28N2O7S2
- Average molar mass
- 496.6 g/mol
- Monoisotopic mass
- 496.13379358
Names & identifiers
- Preferred name
- 7,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, alpha,15,17-trihydroxy-alpha,5,17-trimethyl-3,14-dioxo-, (alphaS,1R,5R,10Z,12E,15S,16S,17R)-
- IUPAC
- (2S)-2-[(1R,5R,10Z,12E,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoic acid
Names & synonyms
178943-64-17,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, alpha,15,17-trihydroxy-alpha,5,17-trimethyl-3,14-dioxo-, (alphaS,1R,5R,10Z,12E,15S,16S,17R)-
Database identifiers
- CAS
178943-64-1- PubChem CID
- 6440323
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 868
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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