GANTACURIUM

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: N9VK9ZO25E

Structure
InChI Key ZQLDXCSTJFLRPY-RWBXLJKRSA-N
Smile COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
InChI
InChI=1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H69ClN2O14+2
Molecular Weight 993.59
AlogP 7.84
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 23.0
Polar Surface Area 144.9
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 70.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1182997
DrugBank DB05710
EPA CompTox DTXSID90226772
FDA SRS N9VK9ZO25E
PubChem 10102486
SureChEMBL SCHEMBL2606283
ZINC ZINC000253695755
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