Basic information
- CAS
148365-48-4- Standard SMILES
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5CCO)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC- InChIKey
UTOJCEZANIVKJJ-IUQQQLKSSA-N- Molecular formula
- C53H78N2O13
- Average molar mass
- 951.2 g/mol
- Monoisotopic mass
- 950.55039055
Overview
a tacrolimus-related immunosuppressant with reduced toxicity; structure in first source
Names & identifiers
- Preferred name
- L-732531
- IUPAC
- (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-[1-(2-hydroxyethyl)indol-5-yl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Names & synonyms
L-7325317VM80M10N6Indolyl-ascomycin32-O-(1-Hydroxyethylindol-5-yl)ascomycin148365-48-4L-732,531indolyl-ASCRefChem:198414UNII-7VM80M10N6L 732531SCHEMBL29405193(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-[1-(2-hydroxyethyl)indol-5-yl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Show more names
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-{[1-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetroneHY-125441Q27268916
Database identifiers
- CAS
148365-48-4- PubChem CID
- 9876331
- UNII
- 7VM80M10N6
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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