8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane

C232H274IN9O37S17 — CID 160715997

About 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane

8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane (PubChem CID 160715997) has the molecular formula C232H274IN9O37S17 and a molecular weight of 4452.81 g/mol. Its IUPAC name is 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane.

Molecular Properties

• Compound Name: 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane
• PubChem CID: 160715997
• Molecular Formula: C232H274IN9O37S17
• Molecular Weight: 4452.81 g/mol
• Exact Mass: 4448.41
• IUPAC Name: 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3c(C)c(I)c(C)c(OC)c3OC)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3cc4sccc4s3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc(C)cc3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc4[nH]ncc4n3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc4cc5ccccc5nc4c3)CC1CC2.S=S=S.S=S=S.S=S=S.S=S=S.S=S=S
• InChI: InChI=1S/C48H44N2O7.C45H48INO9.C42H43NO7.C41H40N4O7.C41H39NO7S2.15CH4.5S3/c1-3-11-39-46-31(2)42(52)29-48(39,54)19-9-5-4-6-14-43(46)55-21-10-22-56-44-27-33-17-18-37-25-36(30-50(37)47(53)38(33)28-45(44)57-23-20-51)32-15-16-35-24-34-12-7-8-13-40(34)49-41(35)26-32;1-7-13-34-40-27(2)35(49)25-45(34,51)17-11-9-8-10-14-36(40)54-19-12-20-55-37-23-30-15-16-32-22-31(26-47(32)44(50)33(30)24-38(37)56-21-18-48)39-28(3)41(46)29(4)42(52-5)43(39)53-6;1-4-10-35-40-29(3)36(45)26-42(35,47)18-8-6-5-7-11-37(40)48-20-9-21-49-38-24-31-16-17-33-23-32(30-14-12-28(2)13-15-30)27-43(33)41(46)34(31)25-39(38)50-22-19-44;1-3-9-31-39-26(2)35(47)23-41(31,49)15-7-5-4-6-10-36(39)50-17-8-18-51-37-21-27-11-12-29-20-28(32-13-14-33-34(43-32)24-42-44-33)25-45(29)40(48)30(27)22-38(37)52-19-16-46;1-3-9-31-39-26(2)32(44)24-41(31,46)14-7-5-4-6-10-33(39)47-16-8-17-48-34-21-27-11-12-29-20-28(37-23-38-36(51-37)13-19-50-38)25-42(29)40(45)30(27)22-35(34)49-18-15-43;;;;;;;;;;;;;;;;5*1-3-2/h4-5,7-8,11-13,15-16,24,26-28,30,37,43,51,54H,3,10,17-18,20-23,25,29H2,1-2H3;8-9,13,23-24,26,32,36,48,51H,7,12,15-16,18-22,25H2,1-6H3;5-6,10,12-15,24-25,27,33,37,44,47H,4,9,16-17,19-23,26H2,1-3H3;4-5,9,13-14,21-22,24-25,29,36,46,49H,3,8,11-12,16-20,23H2,1-2H3,(H,42,44);4-5,9,13,19,21-23,25,29,33,43,46H,3,8,11-12,15-18,20,24H2,1-2H3;15*1H4;;;;;/b5-4-,39-11+;9-8-,34-13+;6-5-,35-10+;2*5-4-,31-9+;;;;;;;;;;;;;;;;;;;;/t37?,43-,48-;32?,36-,45-;33?,37-,42-;29?,36-,41-;29?,33-,41-;;;;;;;;;;;;;;;;;;;;/m00000..................../s1
• InChIKey: RSMCPTLRRSPEEL-UFZDAHHZSA-N
• XLogP: 40.04
• TPSA: 600.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 52
• Rotatable Bonds: 57
• Heavy Atoms: 296
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4452.81
LogP ≤ 5	40.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane?

The IUPAC name of 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane (CID 160715997) is 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane.

What is the SMILES notation for 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane?

The canonical SMILES for 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3c(C)c(I)c(C)c(OC)c3OC)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3cc4sccc4s3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc(C)cc3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc4[nH]ncc4n3)CC1CC2.CC/C=C1\C2=C(C)C(=O)C[C@@]1(O)C#C/C=C\C#C[C@@H]2OCCCOc1cc2c(cc1OCCO)C(=O)N1C=C(c3ccc4cc5ccccc5nc4c3)CC1CC2.S=S=S.S=S=S.S=S=S.S=S=S.S=S=S.

What is the InChIKey of 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane?

The InChIKey is RSMCPTLRRSPEEL-UFZDAHHZSA-N. The full InChI is InChI=1S/C48H44N2O7.C45H48INO9.C42H43NO7.C41H40N4O7.C41H39NO7S2.15CH4.5S3/c1-3-11-39-46-31(2)42(52)29-48(39,54)19-9-5-4-6-14-43(46)55-21-10-22-56-44-27-33-17-18-37-25-36(30-50(37)47(53)38(33)28-45(44)57-23-20-51)32-15-16-35-24-34-12-7-8-13-40(34)49-41(35)26-32;1-7-13-34-40-27(2)35(49)25-45(34,51)17-11-9-8-10-14-36(40)54-19-12-20-55-37-23-30-15-16-32-22-31(26-47(32)44(50)33(30)24-38(37)56-21-18-48)39-28(3)41(46)29(4)42(52-5)43(39)53-6;1-4-10-35-40-29(3)36(45)26-42(35,47)18-8-6-5-7-11-37(40)48-20-9-21-49-38-24-31-16-17-33-23-32(30-14-12-28(2)13-15-30)27-43(33)41(46)34(31)25-39(38)50-22-19-44;1-3-9-31-39-26(2)35(47)23-41(31,49)15-7-5-4-6-10-36(39)50-17-8-18-51-37-21-27-11-12-29-20-28(32-13-14-33-34(43-32)24-42-44-33)25-45(29)40(48)30(27)22-38(37)52-19-16-46;1-3-9-31-39-26(2)32(44)24-41(31,46)14-7-5-4-6-10-33(39)47-16-8-17-48-34-21-27-11-12-29-20-28(37-23-38-36(51-37)13-19-50-38)25-42(29)40(45)30(27)22-35(34)49-18-15-43;;;;;;;;;;;;;;;;5*1-3-2/h4-5,7-8,11-13,15-16,24,26-28,30,37,43,51,54H,3,10,17-18,20-23,25,29H2,1-2H3;8-9,13,23-24,26,32,36,48,51H,7,12,15-16,18-22,25H2,1-6H3;5-6,10,12-15,24-25,27,33,37,44,47H,4,9,16-17,19-23,26H2,1-3H3;4-5,9,13-14,21-22,24-25,29,36,46,49H,3,8,11-12,16-20,23H2,1-2H3,(H,42,44);4-5,9,13,19,21-23,25,29,33,43,46H,3,8,11-12,15-18,20,24H2,1-2H3;15*1H4;;;;;/b5-4-,39-11+;9-8-,34-13+;6-5-,35-10+;2*5-4-,31-9+;;;;;;;;;;;;;;;;;;;;/t37?,43-,48-;32?,36-,45-;33?,37-,42-;29?,36-,41-;29?,33-,41-;;;;;;;;;;;;;;;;;;;;/m00000..................../s1.

What are the key properties of 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane?

8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane has a molecular weight of 4452.81 g/mol, XLogP of 40.04, 57 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 8-acridin-3-yl-2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;pentakis(bis(sulfanylidene)-λ4-sulfane);2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(5-iodo-2,3-dimethoxy-4,6-dimethylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-(1H-pyrazolo[4,5-b]pyridin-5-yl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;2-(2-hydroxyethoxy)-3-[3-[[(2S,5Z,9R,13E)-9-hydroxy-12-methyl-11-oxo-13-propylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]propoxy]-8-thieno[3,2-b]thiophen-5-yl-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;methane is sourced from PubChem (CID 160715997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).