G52

(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate

Created: 2010-09-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count7
Bond Count86
Aromatic Bond Count12
2D diagram of G52
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Chemical Component Summary

Name(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC30 H40 N2 O9 S
Molecular Weight604.712
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3C4C2C(OCC2)OC4OC3)Cc5ccccc5
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4O[CH]5OCC[CH]5[CH]34
SMILESOpenEye OEToolkits1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C4CCOC4O3)O)S(=O)(=O)c5ccc(cc5)OC
Canonical SMILESCACTVS3.370 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC
InChIInChI1.03 InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyInChI1.03 QWMNYFXRFHGYGS-DDGGWZRMSA-N

Related Resource References

Resource NameReference
PubChem 46891890
ChEMBL CHEMBL1232930