7-ACETYL-9-ECHIMIDINYLRETRONECINE

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII Q6W9HXK537
EPA CompTox DTXSID80225198

Structure

InChI Key IHRIHUJNKKMIDN-YYGKBEQOSA-N
Smiles C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)(C)O
InChI
InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H27NO7
Molecular Weight 357.18
AlogP -0.64
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 116.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 74202-10-1
NORMAN SUSDAT
FDA SRS Q6W9HXK537
PubChem 156778
ChemSpider 138020.0
CONTENTS