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52286-58-5 molecular structure
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(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 157167
Molecular Formular: C42H72O14
Molecular Mass: 801.01268
Monoisotopic Mass: 800.49220698
SMILES and InChIs

SMILES:
CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]1[C@]2(C[C@@H]([C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1
InChIKey:
UZIOUZHBUYLDHW-XUBRWZAZSA-N

Cite this record

CBID:157167 http://www.chembase.cn/molecule-157167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
ginsenoside RF
Synonyms
(3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
Ginsenoside Rf
人参皂苷 Rf
CAS Number
52286-58-5
MDL Number
MFCD00210509
PubChem SID
162251304
PubChem CID
441922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
65839 external link Add to cart Please log in.
Data Source Data ID
PubChem 441922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0888  H Acceptors 14 
H Donor 10  LogD (pH = 5.5) 0.6815016 
LogD (pH = 7.4) 0.6814928  Log P 0.68150175 
Molar Refractivity 203.655 cm3 Polarizability 82.596085 Å3
Polar Surface Area 239.22 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
LY9536900 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C42H72O14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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