Lythramine
Basic information
- CAS
32420-56-7- Standard SMILES
COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)N3CO1- InChIKey
YODZWLPSGSZPHZ-NGSHPTGOSA-N- Molecular formula
- C29H37NO5
- Average molar mass
- 479.6 g/mol
- Monoisotopic mass
- 479.26717328
Overview
Lythramine is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It is functionally related to a lythranidine.
Names & identifiers
- Preferred name
- Lythramine
- IUPAC
- [(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate
Names & synonyms
Lythramine32420-56-7[(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.1(2,6).1(9,13).0(12,17)]octacosa-1(26),2(28),3,5,22,24-hexaen-19-yl acetateCHEBI:6610DTXSID40331981Q27107267(5~3~S,5~4a~R,5~8~R,7S)-2~6~-Hydroxy-1~6~-methoxy-5~4~,5~4a~,5~5~,5~6~,5~7~,5~8~-hexahydro-5~1~H,5~3~H-5(3,8)-pyrido[1,2-c][1,3]oxazina-1,2(1,3)-dibenzenacyclononaphan-7-yl acetate
Database identifiers
- CAS
32420-56-7- PubChem CID
- 442864
- DTXSID
DTXSID40331981- ChEBI
CHEBI:6610- Nikkaji
- J2.770.876E
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 703
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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