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Eur 2

CAT: 0931-T124566-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124566-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60389-87-9
Target
Others
Related Pathways
Others
Bioactivity
Eur 2 is a natural product that can be used as a reference standard. The CAS number of Eur 2 is 60389-87-9.
Smiles
C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Molecular Formula
C37H42O13
Molecular Weight
694.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 14414915
CAS Number60389-87-9
PubChem CID14414915
IUPAC Name[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
Molecular FormulaC37H42O13
Molecular Weight694.7
XLogP4.4
Topological Polar Surface Area167
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count50
Formal Charge0
Complexity1330
SMILES
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C
InChI
InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/m1/s1
InChIKey
PACOALGXOJLUSI-CEVVBJQHSA-N
Chemical Structure
2D Structure
2D structure of CID 14414915
CAS: 60389-87-9
CID: 14414915
Formula: C37H42O13
MW: 694.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.7
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass694.26254139
Monoisotopic Mass694.26254139
Topological Polar Surface Area167 Ų
Heavy Atom Count50
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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