NODULARIN V

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID701046048

Structure

InChI Key GIRIHYQVGVTBIP-NJYUBDSESA-N
Smiles C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI
InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H57N5O10
Molecular Weight 767.41
AlogP 5.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 234.5
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 141672-08-4
NORMAN SUSDAT
PubChem 4369034
ChemSpider 3571791.0
CONTENTS