METILDIGOXIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C01AA08
UNII: I7GG1YUC5V

Structure
InChI Key IYJMSDVSVHDVGT-PEQKVOOWSA-N
Smile 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]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)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

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135885
ChEMBL CHEMBL1697843
DrugBank DB13401
DrugCentral 1761
EPA CompTox DTXSID0023294
FDA SRS I7GG1YUC5V
PubChem 443946
SureChEMBL SCHEMBL43349
ZINC ZINC000254011770
CONTENTS