Structure

InChI Key YXSLJKQTIDHPOT-LJCJQEJUSA-N
Smile COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChI
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H72N2O12+2
Molecular Weight 929.16
AlogP 8.07
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 24.0
Polar Surface Area 126.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 67.0

Indications

Mesh Heading Maximum Phase Reference
Delayed Emergence from Anesthesia Phase 4 ClinicalTrials
Fasciculation Phase 3 ClinicalTrials
Agnosia Phase 4 ClinicalTrials
Postoperative Complications Phase 4 ClinicalTrials
Acute Lung Injury; Critical Illness; Paralysis; Respiratory Distress Syndrome, Adult; Respiratory Distress Syndrome, Newborn; Respiratory Insufficiency Phase 4 ClinicalTrials
Fasciculation; Myalgia Phase 3 ClinicalTrials
Delayed Emergence from Anesthesia; Postoperative Complications Phase 4 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 96946-41-7
ChEBI 140621
ChEMBL CHEMBL1201248
DrugBank DB00565
DrugCentral 661
EPA CompTox DTXSID60873212
FDA SRS QX62KLI41N
Human Metabolome Database HMDB0240286
PubChem 62887
SureChEMBL SCHEMBL13057748
ZINC ZINC000238809664