METILDIGOXIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C01AA08
UNII I7GG1YUC5V
EPA CompTox DTXSID0023294

Structure

InChI Key IYJMSDVSVHDVGT-PEQKVOOWSA-N
Smiles CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChI
InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H66O14
Molecular Weight 794.98
AlogP 2.87
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 192.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 56.0

Related Entries

Cross References

Resources Reference
ChEBI 135885
ChEMBL CHEMBL1697843
DrugBank DB13401
DrugCentral 1761
FDA SRS I7GG1YUC5V
PubChem 443946
SureChEMBL SCHEMBL43349
ZINC ZINC000254011770
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