(2R,4S,5R,10S,13R,14R,18S,20R)-2-hydroxy-4,5,9,9,13,20-hexamethyl-10-[(2S,3R,4S,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Basic information
- CAS
153127-34-5- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CCC46OCC7(CC[C@@](C)(C=O)C[C@@H]74)[C@H](O)C[C@]65C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
BKDSZIZBAIJBKZ-RVLZDLSUSA-N- Molecular formula
- C53H86O22
- Average molar mass
- 1,075.2 g/mol
- Monoisotopic mass
- 1,074.56107437
Names & identifiers
- Preferred name
- (2R,4S,5R,10S,13R,14R,18S,20R)-2-hydroxy-4,5,9,9,13,20-hexamethyl-10-[(2S,3R,4S,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
- IUPAC
- (2R,4S,5R,10S,13R,14R,18S,20R)-2-hydroxy-4,5,9,9,13,20-hexamethyl-10-[(2S,3R,4S,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Names & synonyms
SCHEMBL28787882
Database identifiers
- CAS
153127-34-5- PubChem CID
- 197641
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 2,060
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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