(2R,3S,4R,5S)-2-methyl-6-[(2R,4S,5R,6R)-2-methyl-6-[(1S,2S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
Basic information
- CAS
76296-74-7- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)OC1C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](C)C(OC7O[C@H](C)[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]6OC6O[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
PLDYAXVZGBUCAG-UEMJIXAHSA-N- Molecular formula
- C51H82O20
- Average molar mass
- 1,015.2 g/mol
- Monoisotopic mass
- 1,014.539945
Names & identifiers
- Preferred name
- (2R,3S,4R,5S)-2-methyl-6-[(2R,4S,5R,6R)-2-methyl-6-[(1S,2S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
- IUPAC
- (2R,3S,4R,5S)-2-methyl-6-[(2R,4S,5R,6R)-2-methyl-6-[(1S,2S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
- English name
- POLYPHYLLIN E (RG)
- Molecular formula
- C51H82O20
- Molecular weight
- 1015.19
Names & synonyms
76296-74-7DTXSID50856574HY-W019830DA-66799CS-0031621(16xi,25R)-Spirost-5-en-3-yl 6-deoxy-D-altropyranosyl-(1->4)-[6-deoxy-alpha-L-mannopyranosyl-(1->3)]-[D-glucopyranosyl-(1->2)]-(4xi)-6-deoxy-beta-D-xylo-hexopyranosidePOLYPHYLLIN E (RG)a-L-Mannopyranoside, (3b,25R)-spirost-5-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(13)-O-[6-deoxy-a-L-mannopyranosyl-(14)]-O-[b-D-glucopyranosyl-(12)]-6-deoxy-α-L-Mannopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-O-[β-D-glucopyranosyl-(1→2)]-6-deoxy-O-6-Deoxy-alpha-L-mannopyranosyl-(1-3)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-4)]-O-[beta-D-glucopyranosyl-(1-2)]-6-deoxy-alpha-L-mannopyranoside (3beta,25R)-spirost-5-en-3-yl
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 295 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 9
- Heavy atoms
- 71
- Formal charge
- 0
- Complexity
- 1,900
Physicochemical properties
- Density
- 1.43 · 1.43
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 12.89 · 12.89±0.70(Predicted)
Chemistry & industry
Applications
UsesPolyphyllin F is a diosgenyl saponin that can be found in Paris polyphylla[1][2].
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Compound notes
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