Structural Complex
Chemical ID: A1EX8
IUPAC Name: (R)-2'-(methylsulfonyl)-11-(2-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethoxy)-2,3,6,7-tetrahydro-1H,5H-spiro[benzo[5,6]chromeno[2,3-f]pyrido[3,2,1-ij]quinoline-9,1'-isoindolin]-3'-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@]2(c3ccccc31)c1cc3c4c(c1Oc1ccc5ccc(OCCS[C@H]6CCCCO6)cc5c12)CCCN4CCC3
InChI: InChI=1S/C37H36N2O4S/c40-36-26-8-1-2-10-29(26)37(38-36)30-21-24-7-5-16-39-17-6-9-27(34(24)39)35(30)43-31-15-13-23-12-14-25(22-28(23)33(31)37)41-19-20-44-32-11-3-4-18-42-32/h1-2,8,10,12-15,21-22,32H,3-7,9,11,16-20H2,(H,38,40)/t32-,37+/m0/s1
InChI Key: FCUWCIBHNLNUEP-NBWQQBAWSA-N
Physiochemical Descriptor:
Formula: C39 H40 N2 O10 S2
Molecular weight: 760.872
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 53
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C39H40N2O10S2/c1-53(47,48)41-37(46)24-7-2-3-9-27(24)39(41)28-18-22-6-4-14-40-15-5-8-25(32(22)40)36(28)50-29-13-11-21-10-12-23(19-26(21)31(29)39)49-16-17-52-38-35(45)34(44)33(43)30(20-42)51-38/h2-3,7,9-13,18-19,30,33-35,38,42-45H,4-6,8,14-17,20H2,1H3/t30-,33+,34+,35-,38+,39-/m1/s1
InChIKey InChI 1.06 KMAZTXIXDHWLMF-LFFVMWEWSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)N1C(=O)c2ccccc2[C@]13c4cc5CCCN6CCCc(c4Oc7ccc8ccc(OCCS[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)cc8c37)c56
SMILES CACTVS 3.385 C[S](=O)(=O)N1C(=O)c2ccccc2[C]13c4cc5CCCN6CCCc(c4Oc7ccc8ccc(OCCS[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)cc8c37)c56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1C(=O)c2ccccc2[C@]13c4cc5c6c(c4Oc7c3c8cc(ccc8cc7)OCCS[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)CCCN6CCC5
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1C(=O)c2ccccc2C13c4cc5c6c(c4Oc7c3c8cc(ccc8cc7)OCCSC9C(C(C(C(O9)CO)O)O)O)CCCN6CCC5
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