TC9

D-TUBOCURARINE

Created:	2010-11-19
Last modified:	2011-06-04

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3 entries where TC9 is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	87
Chiral Atom Count	2
Bond Count	93
Aromatic Bond Count	24

2D diagram of TC9

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Chemical Component Summary
Name	D-TUBOCURARINE
Formula	C₃₇ H₄₂ N₂ O₆
Molecular Weight	610.739
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
SMILES	OpenEye OEToolkits	1.6.1	C[NH+]1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC
Canonical SMILES	CACTVS	3.352	COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
Canonical SMILES	OpenEye OEToolkits	1.6.1	C[N@H+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC
InChI	InChI	1.03	InChI=1S/C37H40N2O6/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)/p+2/t28-,29+/m0/s1
InChIKey	InChI	1.03	JFJZZMVDLULRGK-URLMMPGGSA-P

Related Resource References

Resource Name	Reference
PubChem	452970
CCDC/CSD	TUBOBM

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