Lyofolic acid
Basic information
- CAS
11076-68-9- Standard SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CCC34CC35CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]3(C(=O)O)[C@@H]5CCC4C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
GCXHJBYTRHDYPF-RNRRWAMOSA-N- Molecular formula
- C38H62O11
- Average molar mass
- 694.9 g/mol
- Monoisotopic mass
- 694.42921279
Overview
structure
Names & identifiers
- Preferred name
- Lyofolic acid
- IUPAC
- (6R,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid
Names & synonyms
Lyofolic acid11076-68-9DTXSID8014938024(R),25-Dihydroxy-3(R)(6'-O-acetyl-D-beta-glucopyranosyloxy)-9,19-cyclolanostan-32-oic acidRefChem:154691DTXCID60718719,19-Cyclolanostan-30-oic acid, 3-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-24,25-dihydroxy-, (3alpha,24R)-(5xi,9xi,10xi,24R)-3alpha-[(6-O-Acetyl-beta-D-glucopyranosyl)oxy]-24,25-dihydroxy-9,19-cyclolanostan-30-oic acid(6R,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-12-carboxylic acid
Database identifiers
- CAS
11076-68-9- PubChem CID
- 44146014
- DTXSID
DTXSID80149380
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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