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23605-05-2 molecular structure
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(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

ChemBase ID: 125883
Molecular Formular: C29H42O11
Molecular Mass: 566.63718
Monoisotopic Mass: 566.27271216
SMILES and InChIs

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@]2(O)C[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@@H](O)[C@H]3O)C)CC[C@]12C=O
Canonical SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1
InChIKey:
MFIXZHBJWSBQJA-OZQKXHGLSA-N

Cite this record

CBID:125883 http://www.chembase.cn/molecule-125883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,7S,10R,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde
IUPAC Traditional name
α-antiarin
Synonyms
Antiarin
CAS Number
23605-05-2
PubChem SID
162220228
PubChem CID
441842
6325617
CHEMBL
1075787
Chemspider ID
21477371
Wikipedia Title
Antiarin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1511126  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.0959796 
LogD (pH = 7.4) -1.5285846  Log P -1.0863996 
Molar Refractivity 138.302 cm3 Polarizability 55.681087 Å3
Polar Surface Area 183.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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