Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Tennectin / Myprozine 7681-93-8 6473973

Structure Other Information
Canonical SMILES CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O
Iso SMILES C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](CC2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O
InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25?,27-,28+,29-,30+,32?,33-/m1/s1
InChI Key NCXMLFZGDNKEPB-RXKQOUODSA-N
Formula C33H47NO13
Mol Weight 665.725
XlogP3 -1.3
Charge 0

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Synonyms Information
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