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1182-87-2 molecular structure
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5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

ChemBase ID: 132424
Molecular Formular: C30H44O9
Molecular Mass: 548.66496
Monoisotopic Mass: 548.29853299
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C=O)O)OC)O
Canonical SMILES:
COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C
InChI:
InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3
InChIKey:
PMTSPAGBAFCORP-UHFFFAOYSA-N

Cite this record

CBID:132424 http://www.chembase.cn/molecule-132424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde
IUPAC Traditional name
peruvoside
Synonyms
(3β,5β)-3-(6-Deoxy-3-O-methyl-α-L-glucopyranosyl]oxyl)-14-hydroxy-19-oxocard-20(22)-enolide
Peruvoside from Thevetia neriifolia
CAS Number
1182-87-2
EC Number
214-659-9
MDL Number
MFCD00133752
PubChem SID
162226701
24898887
PubChem CID
4749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7897 external link Add to cart Please log in.
Data Source Data ID
PubChem 4749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.182633  H Acceptors
H Donor LogD (pH = 5.5) 2.0107133 
LogD (pH = 7.4) 1.5972767  Log P 2.0196319 
Molar Refractivity 140.0532 cm3 Polarizability 56.244003 Å3
Polar Surface Area 131.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
light yellow powder expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7897 external link
Biochem/physiol Actions
Cardiac glycoside with the same inotropic and chronotropic effects on heart function as ouabain.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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