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-5-(3-hydroxypropyl)-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

C43H47N6O8+ — CID 163162929

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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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 163162929) has the molecular formula C43H47N6O8+ and a molecular weight of 775.88 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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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: 163162929
• Molecular Formula: C43H47N6O8+
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.34
• 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-5-(3-hydroxypropyl)-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(OC2CCc2cc(N)nc(-c4cc(N)nc(C[NH+]5C=C6C=CN=C6C5)c4)c2)C(CCCO)CCC31
• InChI: InChI=1S/C43H46N6O8/c1-22-13-31(51)38-32(54-22)18-33-37(39(38)52)28-8-7-26(5-4-12-50)43(41(53)55-40(28)42(2,3)56-33)34(57-43)9-6-23-14-29(48-35(44)15-23)25-16-27(47-36(45)17-25)20-49-19-24-10-11-46-30(24)21-49/h10-11,13-19,26,28,34,40,50,52H,4-9,12,20-21H2,1-3H3,(H2,44,48)(H2,45,47)/p+1
• InChIKey: RQBSCLKSELIWON-UHFFFAOYSA-O
• XLogP: 3.80
• TPSA: 213.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	3.80
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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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 163162929) 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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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(OC2CCc2cc(N)nc(-c4cc(N)nc(C[NH+]5C=C6C=CN=C6C5)c4)c2)C(CCCO)CCC31.

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-5-(3-hydroxypropyl)-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 RQBSCLKSELIWON-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H46N6O8/c1-22-13-31(51)38-32(54-22)18-33-37(39(38)52)28-8-7-26(5-4-12-50)43(41(53)55-40(28)42(2,3)56-33)34(57-43)9-6-23-14-29(48-35(44)15-23)25-16-27(47-36(45)17-25)20-49-19-24-10-11-46-30(24)21-49/h10-11,13-19,26,28,34,40,50,52H,4-9,12,20-21H2,1-3H3,(H2,44,48)(H2,45,47)/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-5-(3-hydroxypropyl)-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-5-(3-hydroxypropyl)-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 775.88 g/mol, XLogP of 3.80, 9 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-5-(3-hydroxypropyl)-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 163162929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).