3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid

C47H49N4O14+ — CID 163154500

About 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 163154500) has the molecular formula C47H49N4O14+ and a molecular weight of 893.92 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 163154500
• Molecular Formula: C47H49N4O14+
• Molecular Weight: 893.92 g/mol
• Exact Mass: 893.32
• IUPAC Name: 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc5c(c(C[NH+]6CC7=CC=NC7=C6CO)c4C(O3)C21)CCC1(O)C(O5)OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C1O
• InChI: InChI=1S/C47H48N4O14/c1-59-29-11-10-26-35-38-24(22-7-3-2-4-8-22)9-5-6-16-60-40(29)39(26)64-41(35)34-27(20-51-19-23-13-15-50-36(23)28(51)21-52)25-12-14-47(58)44(57)37(56)42(43(45(48)49)63-33(55)18-32(53)54)65-46(47)62-30(25)17-31(34)61-38/h2-4,7-8,10-11,13,15,17,24,35,37-38,41-46,52,56-58H,6,12,14,16,18-21,48-49H2,1H3,(H,53,54)/p+1
• InChIKey: OOWCJNNHPDDBFW-UHFFFAOYSA-O
• XLogP: -0.01
• TPSA: 268.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.92
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid (CID 163154500) is 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc5c(c(C[NH+]6CC7=CC=NC7=C6CO)c4C(O3)C21)CCC1(O)C(O5)OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C1O.

What is the InChIKey of 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is OOWCJNNHPDDBFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H48N4O14/c1-59-29-11-10-26-35-38-24(22-7-3-2-4-8-22)9-5-6-16-60-40(29)39(26)64-41(35)34-27(20-51-19-23-13-15-50-36(23)28(51)21-52)25-12-14-47(58)44(57)37(56)42(43(45(48)49)63-33(55)18-32(53)54)65-46(47)62-30(25)17-31(34)61-38/h2-4,7-8,10-11,13,15,17,24,35,37-38,41-46,52,56-58H,6,12,14,16,18-21,48-49H2,1H3,(H,53,54)/p+1.

What are the key properties of 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid?

3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 893.92 g/mol, XLogP of -0.01, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163154500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).