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120722-04-5 molecular structure
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(1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione

ChemBase ID: 304655
Molecular Formular: C26H28O10
Molecular Mass: 500.49452
Monoisotopic Mass: 500.1682471
SMILES and InChIs

SMILES:
[C@]123C(=C(C(=O)[C@@]4([C@@H]1C[C@@H]([C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)O)C)O)C(O[C@H]2CC(=O)OC3)(C)C
Canonical SMILES:
O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
InChI:
InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1
InChIKey:
GVZAWWJSPGIYFX-MLAPLXGTSA-N

Cite this record

CBID:304655 http://www.chembase.cn/molecule-304655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione
IUPAC Traditional name
(1R,2R,7S,13R,14R,16S,19R,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione
Synonyms
12α-Hydroxyevodol
CAS Number
120722-04-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00895
Data Source Data ID Price
BioBioPha
BBP00895 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7867975  H Acceptors
H Donor LogD (pH = 5.5) 0.73760444 
LogD (pH = 7.4) 0.5905536  Log P 0.73984176 
Molar Refractivity 118.9518 cm3 Polarizability 47.554092 Å3
Polar Surface Area 145.03 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

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REFERENCES

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