Structural Complex
Chemical ID: LVQ
IUPAC Name: octa-anionic calixarene
Formal Charge: 1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc2c3[OH]->[Na+]45<-[OH]c6c(cccc6Cc6cccc(c6[OH]->4)Cc4cccc(c4[OH]->5)Cc3c1)C2
InChI: InChI=1S/C28H24O4.Na/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30;/h1-12,29-32H,13-16H2;/q;+5/p-4
InChI Key: SHGWIOZMLZXZKI-UHFFFAOYSA-J
Physiochemical Descriptor:
Formula: C38 H37 As Na O25 S4
Molecular weight: 1119.857
Hydrogen Bond Acceptor: 25
Hydrogen Bond Donor: 7
Rotatable Bonds: 24
Heavy Atoms: 69
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C38H38AsO25S4.Na/c1-39(2,47)64-34(46)18-63-38-25-5-23-11-28(66(51,52)53)9-21(36(23)61-16-32(42)43)3-19-7-27(65(48,49)50)8-20(35(19)60-15-31(40)41)4-22-10-29(67(54,55)56)12-24(37(22)62-17-33(44)45)6-26(38)14-30(13-25)68(57,58)59;/h7-14,47H,3-6,15-18H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);/q-1;+6/p-1
InChIKey InChI 1.03 DWJVHZAMZXSDQE-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7Cc8cc(cc(Cc9cc(cc(Cc%10cc(cc(Cc6cc(c7)[S](O)(=O)=O)c%10[O+]3CC(O)=O)[S](O)(=O)=O)c9[O+]4C1)[S](O)(=O)=O)c8[O+]5CC(O)=O)[S](O)(=O)=O
SMILES CACTVS 3.385 C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7Cc8cc(cc(Cc9cc(cc(Cc%10cc(cc(Cc6cc(c7)[S](O)(=O)=O)c%10[O+]3CC(O)=O)[S](O)(=O)=O)c9[O+]4C1)[S](O)(=O)=O)c8[O+]5CC(O)=O)[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7cc(cc6Cc8cc(cc(c8[O+]3CC(=O)O)Cc9cc(cc(c9[O+]4C1)Cc1cc(cc(c1[O+]5CC(=O)O)C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
SMILES OpenEye OEToolkits 2.0.7 C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7cc(cc6Cc8cc(cc(c8[O+]3CC(=O)O)Cc9cc(cc(c9[O+]4C1)Cc1cc(cc(c1[O+]5CC(=O)O)C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
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