Basic information
- CAS
52341-40-9- Standard SMILES
CCN1CC2(C)CCC(OC)C34C1[C@H](C(=O)[C@@H]23)[C@]1(O)CC[C@H]2C[C@H]4[C@H]1C(=O)O2- InChIKey
KSWQOYGHBFLKSV-PYVVFVGSSA-N- Molecular formula
- C22H31NO5
- Average molar mass
- 389.5 g/mol
- Monoisotopic mass
- 389.22022309
Names & identifiers
- Preferred name
- Dehydroheteratisine
- IUPAC
- (2S,3R,6S,9R,10S,18S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,19-dione
Names & synonyms
DEHYDROHETERATISINE52341-40-9DTXSID00315626NSC295659NSC-295659(2S,3R,6S,9R,10S,18S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1~2,6~.0~1,11~.0~3,9~.0~14,18~]icosane-4,19-dione
Database identifiers
- CAS
52341-40-9- PubChem CID
- 325992
- DTXSID
DTXSID00315626
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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