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52628-62-3 molecular structure
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4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 305862
Molecular Formular: C30H42O8
Molecular Mass: 530.64968
Monoisotopic Mass: 530.2879683
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)(C(=CC2)C1=CC(=O)OC1)C)O3)C)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@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
InChI:
InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey:
VCVUOYGJEFVXDV-YBQUAYIVSA-N

Cite this record

CBID:305862 http://www.chembase.cn/molecule-305862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-5H-furan-2-one
Synonyms
Dehydroadynerigenin digitaloside
CAS Number
52628-62-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02493
Data Source Data ID Price
BioBioPha
BBP02493 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.363236  H Acceptors
H Donor LogD (pH = 5.5) 2.733384 
LogD (pH = 7.4) 2.4200256  Log P 2.7392871 
Molar Refractivity 137.9754 cm3 Polarizability 55.23592 Å3
Polar Surface Area 106.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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