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(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3S,4R,5S,6S)-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:
176278
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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:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)C=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)OC)O)C
Canonical SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)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/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
InChIKey:
PMTSPAGBAFCORP-HBUONDEYSA-N
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Cite this record
CBID:176278 http://www.chembase.cn/molecule-176278.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3S,4R,5S,6S)-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)oxy]-14-hydroxy-19-oxocard-20(22)-enolide
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Cannogenin α-L-Thevetoside
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Encordin
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Peruvosid
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Peruvoside
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CAS 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
Data Source
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Data ID
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Price
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TRC
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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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Ballica, R., et al.: Biotech. Bioeng., 41, 1075 (1993)
- • Chattopadhyay, S., et al.: J. Biosci. Bioeng., 93, 215 (1993)
- • Dong, H., et al.: Enzyme Microb. Technol., 31, 116 (1993)
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PATENTS
PATENTS
PubChem Patent
Google Patent