A1INX

Summary

Name:	3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone
Formula:	C32 H46 N4 O6
Formal charge:	0
Formula weight:	582.731 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1
InChIKey	InChI	1.06	KYEGZUVYNFTHPD-LEEWXGEHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2cc(OCC[C@@H](C)n3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
SMILES	CACTVS	3.385	COc1cc2cc(OCC[CH](C)n3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OC[C@H](Cc4cn1nn4)C)C5CCCCC5
SMILES	OpenEye OEToolkits	2.0.7	CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCC(Cc4cn1nn4)C)C5CCCCC5