11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione

C44H46N7O7S2+ — CID 163117035

About 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione

11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione (PubChem CID 163117035) has the molecular formula C44H46N7O7S2+ and a molecular weight of 849.03 g/mol. Its IUPAC name is 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione.

Molecular Properties

• Compound Name: 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
• PubChem CID: 163117035
• Molecular Formula: C44H46N7O7S2+
• Molecular Weight: 849.03 g/mol
• Exact Mass: 848.29
• IUPAC Name: 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
• SMILES: CNCCC12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSC1C=CC3(Cc4c(cc5oc(C)cc(=O)c5c4O)OC3(C)C1)OC2=O
• InChI: InChI=1S/C44H45N7O7S2/c1-23-12-33(52)38-35(55-23)16-34-29(39(38)53)18-43-8-6-27(17-42(43,2)56-34)60-59-22-30-28(15-26(49-40(30)46)20-51-19-25-7-10-48-32(25)21-51)31-13-24(14-37(45)50-31)4-5-36-44(57-36,9-11-47-3)41(54)58-43/h6-8,10,12-16,21,27,36,47,53H,4-5,9,11,17-20,22H2,1-3H3,(H2,45,50)(H2,46,49)/p+1
• InChIKey: AEFOTWQYZYEARG-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 205.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?

The IUPAC name of 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione (CID 163117035) is 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione.

What is the SMILES notation for 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?

The canonical SMILES for 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione is CNCCC12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSC1C=CC3(Cc4c(cc5oc(C)cc(=O)c5c4O)OC3(C)C1)OC2=O.

What is the InChIKey of 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?

The InChIKey is AEFOTWQYZYEARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H45N7O7S2/c1-23-12-33(52)38-35(55-23)16-34-29(39(38)53)18-43-8-6-27(17-42(43,2)56-34)60-59-22-30-28(15-26(49-40(30)46)20-51-19-25-7-10-48-32(25)21-51)31-13-24(14-37(45)50-31)4-5-36-44(57-36,9-11-47-3)41(54)58-43/h6-8,10,12-16,21,27,36,47,53H,4-5,9,11,17-20,22H2,1-3H3,(H2,45,50)(H2,46,49)/p+1.

What are the key properties of 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?

11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione has a molecular weight of 849.03 g/mol, XLogP of 4.26, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione is sourced from PubChem (CID 163117035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).