O8S

(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate

Created:	2019-06-18
Last modified:	2020-06-17

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1 entries where O8S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	93
Chiral Atom Count	5
Bond Count	96
Aromatic Bond Count	11

2D diagram of O8S

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Chemical Component Summary
Name	(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
Systematic Name (OpenEye OEToolkits)	[(2~{R})-2-[(7~{R},10~{S},11~{R},12~{E},17~{E},19~{E},21~{S})-11,19-dimethyl-21-oxidanyl-2,8,14,23-tetrakis(oxidanylidene)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-10-yl]propyl] ~{N}-[4-(trifluoromethyl)phenyl]carbamate
Formula	C₃₆ H₄₁ F₃ N₄ O₉
Molecular Weight	730.727
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C(C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F)(F)F)cc3)CCC4)=O)=O)O)C
SMILES	CACTVS	3.385	C[CH](COC(=O)Nc1ccc(cc1)C(F)(F)F)[CH]2OC(=O)[CH]3CCCN3C(=O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2C)n4
SMILES	OpenEye OEToolkits	2.0.7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccc(cc4)C(F)(F)F)O)C
Canonical SMILES	CACTVS	3.385	C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)[C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccc(cc4)C(F)(F)F)O)/C
InChI	InChI	1.03	InChI=1S/C36H41F3N4O9/c1-21-6-4-14-40-30(46)13-8-22(2)32(23(3)19-51-35(49)41-25-11-9-24(10-12-25)36(37,38)39)52-34(48)29-7-5-15-43(29)33(47)28-20-50-31(42-28)18-27(45)17-26(44)16-21/h4,6,8-13,16,20,22-23,26,29,32,44H,5,7,14-15,17-19H2,1-3H3,(H,40,46)(H,41,49)/b6-4+,13-8+,21-16+/t22-,23-,26-,29-,32+/m1/s1
InChIKey	InChI	1.03	QSYJCJBWWVFSHG-FJYLNHJQSA-N

Related Resource References

Resource Name	Reference
PubChem	137476810

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