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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
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ChemBase ID:
132424
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Molecular Formular:
C30H44O9
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Molecular Mass:
548.66496
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Monoisotopic Mass:
548.29853299
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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
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Cite this record
CBID:132424 http://www.chembase.cn/molecule-132424.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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Synonyms
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(3β,5β)-3-(6-Deoxy-3-O-methyl-α-L-glucopyranosyl]oxyl)-14-hydroxy-19-oxocard-20(22)-enolide
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Peruvoside from Thevetia neriifolia
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.182633
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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2.0107133
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LogD (pH = 7.4)
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1.5972767
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Log P
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2.0196319
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Molar Refractivity
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140.0532 cm3
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Polarizability
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56.244003 Å3
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Polar Surface Area
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131.75 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
P7897
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Biochem/physiol Actions Cardiac glycoside with the same inotropic and chronotropic effects on heart function as ouabain.1 |
PATENTS
PATENTS
PubChem Patent
Google Patent