Parillin
Basic information
- CAS
19057-61-5- Standard SMILES
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
DLUTTXMPJCVUFR-HJCIYZGTSA-N- Molecular formula
- C51H84O22
- Average molar mass
- 1,049.2 g/mol
- Monoisotopic mass
- 1,048.5454243
Overview
Parillin is a triterpenoid.
Names & identifiers
- Preferred name
- Parillin
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Names & synonyms
ParillinSarsasaponinSmilacin19057-61-5EINECS 242-790-1NSC 106552BRN 0078294SMILASAPONINUNII-7913T95W7U7913T95W7U4-19-00-00836 (Beilstein Handbook Reference)J15.521G
Show more names
C08906NSC-106552(3beta,5beta,25S)-Spirostann-3-yl-O-6-deoxy-alpha-L-mannopyranosyl-(1.4)-O-(beta-D-glucopyranosyl-(1.2))-O-(beta-D-glucopyranosyl-(1.6))-beta-D-glucopyranoside((25S)-5.BETA.-SPIROSTAN-3.BETA.-YL)4-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-2-O-(.BETA.-D-GLUCOPYRANOSYL)-6-O-(.BETA.-D-GLUCOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSIDE(3.BETA.,5.BETA.,25S)-SPIROSTAN-3-YL 6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSIDE.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,25S)-SPIROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-RefChem:170082((25S)-5BETA-SPIROSTAN-3BETA-YL)4-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-2-O-(BETA-D-GLUCOPYRANOSYL)-6-O-(BETA-D-GLUCOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
Database identifiers
- CAS
19057-61-5- PubChem CID
- 197977
- ChEBI
CHEBI:7932- UNII
- 7913T95W7U
- EC Number
- 242-790-1
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,870
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Related reactions
3 records
Compound notes
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