Basic information
- CAS
288324-06-1- Standard SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21- InChIKey
WPVRNXUYVXQXPY-YFAYRSKXSA-N- Molecular formula
- C37H49NO6
- Average molar mass
- 603.8 g/mol
- Monoisotopic mass
- 603.35598828
Overview
structure in first source
Names & identifiers
- Preferred name
- Lfa-703
- IUPAC
- [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl]-6-oxopiperidin-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Names & synonyms
LFA703LFA-703ZT4887FB5E288324-06-1(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate(1S,3R,7S,8S,8aR)-8-(2-((2S,4R)-4-hydroxy-1-((5-(hydroxymethyl)-6-methoxynaphthalen-2-yl)methyl)-6-oxopiperidin-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoateRefChem:1532518-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE(+)-LFA-703UNII-ZT4887FB5E(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-8-(2-((2S,4R)-4-hydroxy-1-((5-(hydroxymethyl)-6-methoxy-2-naphthalenyl)methyl)-6-oxo-2-piperidinyl)ethyl)-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoateButanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-8-(2-((2S,4R)-4-hydroxy-1-((5-(hydroxymethyl)-6-methoxy-2-naphthalenyl)methyl)-6-oxo-2-piperidinyl)ethyl)-3,7-dimethyl-1-naphthalenyl ester, (2S)-
Show more names
1xddSCHEMBL29571132DB03932[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl]-6-oxopiperidin-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoateAAYNS00069739Q27457184
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,060
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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