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4562-36-1 molecular structure
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4-[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 154809
Molecular Formular: C41H64O14
Molecular Mass: 780.93846
Monoisotopic Mass: 780.42960673
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C[C@@H]([C@@H]2C1=CC(=O)OC1)O)O)C)C)C)C)O)O
Canonical SMILES:
O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI:
InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey:
LKRDZKPBAOKJBT-CNPIRKNPSA-N

Cite this record

CBID:154809 http://www.chembase.cn/molecule-154809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
gitoxin
Synonyms
Anhydrogitalin
Bigitalin
Pseudodigitoxin
Gitoxin
CAS Number
4562-36-1
EC Number
224-934-5
MDL Number
MFCD00021173
PubChem SID
162248947
PubChem CID
91540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
64107 external link Add to cart Please log in.
Data Source Data ID
PubChem 91540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.831025  H Acceptors 13 
H Donor LogD (pH = 5.5) 2.1961493 
LogD (pH = 7.4) 1.5450696  Log P 2.2159328 
Molar Refractivity 193.2662 cm3 Polarizability 79.00782 Å3
Polar Surface Area 203.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
LZ0525000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
Purity
≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C41H64O14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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