3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

C41H43N6O8+ — CID 163162314

About 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (PubChem CID 163162314) has the molecular formula C41H43N6O8+ and a molecular weight of 747.83 g/mol. Its IUPAC name is 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

Molecular Properties

• Compound Name: 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• PubChem CID: 163162314
• Molecular Formula: C41H43N6O8+
• Molecular Weight: 747.83 g/mol
• Exact Mass: 747.31
• IUPAC Name: 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CC(CO)CC31)OC2CCc1cc(N)nc(-c2cc(N)nc(C[NH+]3C=C4C=CN=C4C3)c2)c1
• InChI: InChI=1S/C41H42N6O8/c1-20-8-29(49)36-30(52-20)14-31-35(37(36)50)26-9-22(19-48)15-41(39(51)53-38(26)40(2,3)54-31)32(55-41)5-4-21-10-27(46-33(42)11-21)24-12-25(45-34(43)13-24)17-47-16-23-6-7-44-28(23)18-47/h6-8,10-14,16,22,26,32,38,48,50H,4-5,9,15,17-19H2,1-3H3,(H2,42,46)(H2,43,45)/p+1
• InChIKey: RKOVSBPDWHQAMO-UHFFFAOYSA-O
• XLogP: 3.02
• TPSA: 213.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The IUPAC name of 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (CID 163162314) is 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

What is the SMILES notation for 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The canonical SMILES for 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CC(CO)CC31)OC2CCc1cc(N)nc(-c2cc(N)nc(C[NH+]3C=C4C=CN=C4C3)c2)c1.

What is the InChIKey of 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The InChIKey is RKOVSBPDWHQAMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42N6O8/c1-20-8-29(49)36-30(52-20)14-31-35(37(36)50)26-9-22(19-48)15-41(39(51)53-38(26)40(2,3)54-31)32(55-41)5-4-21-10-27(46-33(42)11-21)24-12-25(45-34(43)13-24)17-47-16-23-6-7-44-28(23)18-47/h6-8,10-14,16,22,26,32,38,48,50H,4-5,9,15,17-19H2,1-3H3,(H2,42,46)(H2,43,45)/p+1.

What are the key properties of 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione has a molecular weight of 747.83 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is sourced from PubChem (CID 163162314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).