H27

(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid

Created:	2016-02-27
Last modified:	2016-07-06

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2 entries where H27 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	6
Bond Count	96
Aromatic Bond Count	12

2D diagram of H27

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Chemical Component Summary
Name	(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[(~{E})-2-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]ethenyl]-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid
Formula	C₃₄ H₄₂ N₄ O₁₂ S₂
Molecular Weight	762.847
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)(=O)=O)ccc(c2)c3ccccc3
SMILES	CACTVS	3.385	CC(C)[CH](N(C=CNC(=S)N[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)C(C(=O)O)N(C=CNC(=S)NC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](N(/C=C/NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)[C@H](C(=O)O)N(/C=C/NC(=S)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C34H42N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-17,19,27-32H,18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/b17-16+/t27-,28-,29-,30-,31-,32-/m1/s1
InChIKey	InChI	1.03	NIEQAOCPXJWQAU-NPCCVVQBSA-N

Related Resource References

Resource Name	Reference
PubChem	137349476

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