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25395-32-8 molecular structure
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3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate

ChemBase ID: 131745
Molecular Formular: C43H66O14
Molecular Mass: 806.97574
Monoisotopic Mass: 806.44525679
SMILES and InChIs

SMILES:
CC1C(C(CC(O1)OC1C(OC(CC1O)OC1C(OC(CC1O)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C)C)C)OC(=O)C)O
Canonical SMILES:
CC(=O)OC1CC(OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C
InChI:
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3
InChIKey:
HPMZBILYSWLILX-UHFFFAOYSA-N

Cite this record

CBID:131745 http://www.chembase.cn/molecule-131745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate
IUPAC Traditional name
3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate
Synonyms
Digitoxin monoacetate
Acetyldigitoxin
CAS Number
25395-32-8
EC Number
246-942-8
MDL Number
MFCD00151402
PubChem SID
162226022
PubChem CID
1997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7901 external link Add to cart Please log in.
Data Source Data ID
PubChem 1997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.182636  H Acceptors 12 
H Donor LogD (pH = 5.5) 4.029699 
LogD (pH = 7.4) 3.6162667  Log P 4.038617 
Molar Refractivity 200.8688 cm3 Polarizability 82.196144 Å3
Polar Surface Area 188.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
IH2870000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7901 external link
Quality
Ratio of α:β forms approx. 2:1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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