bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)

C136H165N13O37S69 — CID 158860824

IUPACbis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)
SMILESCOC1=C(OC)C(=O)C2=C(C[C@H]3[C@H](C#N)N4[C@@H](CO)C5=C(C[C@H]4[C@@H]2N3C)C(=O)C(C)=C(C)C5=O)C1=O.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/2C28H35N3O7.2C27H34N2O8.C26H27N3O7.S15.2S14.2S13/c2*1-12-13(2)25(35-4)20-14(23(12)33)8-17-22-21-15(26(36-5)28(38-7)27(37-6)24(21)34)9-16(30(22)3)18(10-29)31(17)19(20)11-32;2*1-11-12(2)23(34-4)18-13(21(11)31)8-15-20-19-14(24(35-5)26(37-7)25(36-6)22(19)32)9-16(28(20)3)27(33)29(15)17(18)10-30;1-10-11(2)22(32)18-12(21(10)31)7-15-20-19-13(23(33)25(35-4)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(18)9-30;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2/h2*16-19,22,32-34H,8-9,11H2,1-7H3;2*15-17,20,30-32H,8-10H2,1-7H3;14-17,20,30H,6-7,9H2,1-5H3;;;;;/t2*16-,17-,18-,19-,22-;2*15-,16-,17-,20-;14-,15-,16-,17-,20-;;;;;/m00000...../s1
InChIKeyJAQAQWMXJSIMGP-MBIKUDRUSA-N
MW4786.49 g/mol
LogP9.29
Rot. Bonds23

About bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)

bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) (PubChem CID 158860824) has the molecular formula C136H165N13O37S69 and a molecular weight of 4786.49 g/mol. Its IUPAC name is bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane).

Molecular Properties

Compound Namebis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)
PubChem CID158860824
Molecular FormulaC136H165N13O37S69
Molecular Weight4786.49 g/mol
Exact Mass4778.22
IUPAC Namebis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)
SMILESCOC1=C(OC)C(=O)C2=C(C[C@H]3[C@H](C#N)N4[C@@H](CO)C5=C(C[C@H]4[C@@H]2N3C)C(=O)C(C)=C(C)C5=O)C1=O.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/2C28H35N3O7.2C27H34N2O8.C26H27N3O7.S15.2S14.2S13/c2*1-12-13(2)25(35-4)20-14(23(12)33)8-17-22-21-15(26(36-5)28(38-7)27(37-6)24(21)34)9-16(30(22)3)18(10-29)31(17)19(20)11-32;2*1-11-12(2)23(34-4)18-13(21(11)31)8-15-20-19-14(24(35-5)26(37-7)25(36-6)22(19)32)9-16(28(20)3)27(33)29(15)17(18)10-30;1-10-11(2)22(32)18-12(21(10)31)7-15-20-19-13(23(33)25(35-4)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(18)9-30;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2/h2*16-19,22,32-34H,8-9,11H2,1-7H3;2*15-17,20,30-32H,8-10H2,1-7H3;14-17,20,30H,6-7,9H2,1-5H3;;;;;/t2*16-,17-,18-,19-,22-;2*15-,16-,17-,20-;14-,15-,16-,17-,20-;;;;;/m00000...../s1
InChIKeyJAQAQWMXJSIMGP-MBIKUDRUSA-N
XLogP9.29
TPSA635.32 Ų
H-Bond Donors13
H-Bond Acceptors58
Rotatable Bonds23
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004786.49
LogP ≤ 59.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1058

Analyze bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)?
The IUPAC name of bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) (CID 158860824) is bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane).
What is the SMILES notation for bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)?
The canonical SMILES for bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) is COC1=C(OC)C(=O)C2=C(C[C@H]3[C@H](C#N)N4[C@@H](CO)C5=C(C[C@H]4[C@@H]2N3C)C(=O)C(C)=C(C)C5=O)C1=O.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1C(=O)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.COc1c(O)c2c(c(OC)c1OC)C[C@H]1[C@H](C#N)N3[C@@H](CO)c4c(c(O)c(C)c(C)c4OC)C[C@H]3[C@@H]2N1C.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)?
The InChIKey is JAQAQWMXJSIMGP-MBIKUDRUSA-N. The full InChI is InChI=1S/2C28H35N3O7.2C27H34N2O8.C26H27N3O7.S15.2S14.2S13/c2*1-12-13(2)25(35-4)20-14(23(12)33)8-17-22-21-15(26(36-5)28(38-7)27(37-6)24(21)34)9-16(30(22)3)18(10-29)31(17)19(20)11-32;2*1-11-12(2)23(34-4)18-13(21(11)31)8-15-20-19-14(24(35-5)26(37-7)25(36-6)22(19)32)9-16(28(20)3)27(33)29(15)17(18)10-30;1-10-11(2)22(32)18-12(21(10)31)7-15-20-19-13(23(33)25(35-4)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(18)9-30;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2/h2*16-19,22,32-34H,8-9,11H2,1-7H3;2*15-17,20,30-32H,8-10H2,1-7H3;14-17,20,30H,6-7,9H2,1-5H3;;;;;/t2*16-,17-,18-,19-,22-;2*15-,16-,17-,20-;14-,15-,16-,17-,20-;;;;;/m00000...../s1.
What are the key properties of bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane)?
bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) has a molecular weight of 4786.49 g/mol, XLogP of 9.29, 23 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane);bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis((1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile);bis((1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,17,18-tetramethoxy-6,7,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one);(1R,2S,10R,12R,13S)-10-(hydroxymethyl)-17,18-dimethoxy-6,7,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile;bis(sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane) is sourced from PubChem (CID 158860824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).