TRODUSQUEMINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII KKC12PIF16

Structure

InChI Key WUJVPODXELZABP-FWJXURDUSA-N
Smiles CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
InChI
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H72N4O5S
Molecular Weight 685.07
AlogP 5.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 20.0
Polar Surface Area 145.94
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 47.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL508583
DrugBank DB06333
FDA SRS KKC12PIF16
Guide to Pharmacology 9733
PubChem 9917968
SureChEMBL SCHEMBL2876305
ZINC ZINC000049833385
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