DEHYDROTOMATINE

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID001317151

Structure

InChI Key BYMOGFTUZUEFHY-SIUCFGLGSA-N
Smiles C[C@@H]1CC[C@]2(C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@@H](O7)CO)O[C@H]8C([C@H]([C@@H]([C@@H](O8)CO)O)O[C@H]9C([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)C)C)C)NC1
InChI
InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H81NO21
Molecular Weight 1031.53
AlogP -2.78
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 337.86
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 157604-98-3
NORMAN SUSDAT
PubChem 122391230
ChemSpider 58827372.0
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