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Chemistry

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Also known as: Tubocurarine chloride, Sr-05000001878, 6989-98-6, 57-94-3, Chembl1687, Schembl41170
Molecular Formula
C37H41ClN2O6
Molecular Weight
645.2  g/mol
InChI Key
MHXYWXHKLBMJKL-QBYKQQEBSA-N

Tubocurarine Chloride
A neuromuscular blocker and active ingredient in CURARE; plant based alkaloid of Menispermaceae.
1 2D Structure

Tubocurarine Chloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride
2.1.2 InChI
InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1
2.1.3 InChI Key
MHXYWXHKLBMJKL-QBYKQQEBSA-N
2.1.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.[Cl-]
2.1.5 Isomeric SMILES
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.[Cl-]
2.2 Synonyms
2.2.1 MeSH Synonyms

1. D-tubocurare

2. D-tubocurarine

3. Tubocurare

4. Tubocurarine

5. Tubocurarine Chloride

2.2.2 Depositor-Supplied Synonyms

1. Tubocurarine Chloride

2. Sr-05000001878

3. 6989-98-6

4. 57-94-3

5. Chembl1687

6. Schembl41170

7. Spectrum1500602

8. Hms2092c04

9. Pharmakon1600-01500602

10. Ccg-39898

11. Nsc757362

12. Sr-05000001878-1

13. Sr-05000001878-3

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 645.2 g/mol
Molecular Formula C37H41ClN2O6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass644.2653147 g/mol
Monoisotopic Mass644.2653147 g/mol
Topological Polar Surface Area80.6 Ų
Heavy Atom Count46
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Neuromuscular Nondepolarizing Agents

Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants. (See all compounds classified as Neuromuscular Nondepolarizing Agents.)


Nicotinic Antagonists

Drugs that bind to nicotinic cholinergic receptors (RECEPTORS, NICOTINIC) and block the actions of acetylcholine or cholinergic agonists. Nicotinic antagonists block synaptic transmission at autonomic ganglia, the skeletal neuromuscular junction, and at central nervous system nicotinic synapses. (See all compounds classified as Nicotinic Antagonists.)


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