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Summary Geometry Related PDB entries

73I

Summary

Name:	(1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
Formula:	C26 H22 F3 N O6 S
Formal charge:	0
Formula weight:	533.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2R,4S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits	2.0.7	(1~{S},2~{R},4~{S})-~{N},5,6-tris(4-hydroxyphenyl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1
InChI	InChI	1.03	InChI=1S/C26H22F3NO6S/c27-26(28,29)14-30(17-5-11-20(33)12-6-17)37(34,35)22-13-21-23(15-1-7-18(31)8-2-15)24(25(22)36-21)16-3-9-19(32)10-4-16/h1-12,21-22,25,31-33H,13-14H2/t21-,22+,25+/m0/s1
InChIKey	InChI	1.03	TZVLZLHSPNMFFO-SGIRGMQISA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES	CACTVS	3.385	Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)O

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