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Vaccarin E

CAT: 0931-TN6404-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6404-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2252345-81-4
Target
Others
Related Pathways
Others
Bioactivity
Vaccarin E is a natural product discovered in V. hispanica, suitable for biochemical experiments and drug synthesis research.
Smiles
O([C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O)C2=C(O[C@@H]3O[C@H](COC(CCC4=CC(OC)=C(O)C=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C5C(=C2O)C(=O)C=C(O5)C6=CC=C(O)C=C6)[C@H]7[C@H](O)[C@@H](O)[C@@H](O)CO7
Molecular Formula
C42H48O22
Molecular Weight
904.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Vaccarin E
CAS Number2252345-81-4
PubChem CID154805998
IUPAC Name[(2R,3S,4S,5R,6S)-6-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
Molecular FormulaC42H48O22
Molecular Weight904.8
XLogP-1.6
Topological Polar Surface Area351
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count14
Heavy Atom Count64
Formal Charge0
Complexity1580
SMILES
COC1=C(C=CC(=C1)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)O
InChI
InChI=1S/C42H48O22/c1-57-23-10-16(2-8-19(23)45)3-9-28(48)58-15-27-33(51)35(53)38(56)42(63-27)62-25-12-24-29(20(46)11-22(60-24)17-4-6-18(44)7-5-17)34(52)30(25)39-40(36(54)32(50)26(13-43)61-39)64-41-37(55)31(49)21(47)14-59-41/h2,4-8,10-12,21,26-27,31-33,35-45,47,49-56H,3,9,13-15H2,1H3/t21-,26+,27+,31-,32+,33+,35-,36-,37+,38+,39-,40+,41-,42+/m0/s1
InChIKey
CIVMKCGGDCNCEA-XSTIHWQGSA-N
Chemical Structure
2D Structure
2D structure of Vaccarin E
CAS: 2252345-81-4
CID: 154805998
Formula: C42H48O22
MW: 904.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight904.8
XLogP3-1.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count14
Exact Mass904.26372315
Monoisotopic Mass904.26372315
Topological Polar Surface Area351 Ų
Heavy Atom Count64
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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372053Vaccarin discontinued
A14749-5Vaccarin 5mg

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