[18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate

C42H44N4O8 — CID 163150791

About [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate

[18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate (PubChem CID 163150791) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate
• PubChem CID: 163150791
• Molecular Formula: C42H44N4O8
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.32
• IUPAC Name: [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(C2=CCNC(N)=C2)C(c2cccc(O)c2)C#CCC(CC2=CNC(N)C=C2)C1(C)O3
• InChI: InChI=1S/C42H44N4O8/c1-4-22(2)41(51)53-32-19-30-38(50)36-31(49)18-28(21-47)52-40(36)37-35(25-13-14-45-34(44)17-25)29(24-7-5-9-27(48)16-24)10-6-8-26(42(32,3)54-39(30)37)15-23-11-12-33(43)46-20-23/h4-5,7,9,11-13,16-18,20,26,29,32-33,35,45-48,50H,8,14-15,19,21,43-44H2,1-3H3
• InChIKey: NGHJBBTTWXRVLZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 202.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate?

The IUPAC name of [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate (CID 163150791) is [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate?

The canonical SMILES for [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(C2=CCNC(N)=C2)C(c2cccc(O)c2)C#CCC(CC2=CNC(N)C=C2)C1(C)O3.

What is the InChIKey of [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate?

The InChIKey is NGHJBBTTWXRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O8/c1-4-22(2)41(51)53-32-19-30-38(50)36-31(49)18-28(21-47)52-40(36)37-35(25-13-14-45-34(44)17-25)29(24-7-5-9-27(48)16-24)10-6-8-26(42(32,3)54-39(30)37)15-23-11-12-33(43)46-20-23/h4-5,7,9,11-13,16-18,20,26,29,32-33,35,45-48,50H,8,14-15,19,21,43-44H2,1-3H3.

What are the key properties of [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate?

[18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate has a molecular weight of 732.83 g/mol, XLogP of 4.21, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(6-amino-1,2-dihydropyridin-4-yl)-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-17-(3-hydroxyphenyl)-12-methyl-6-oxo-3,20-dioxatetracyclo[10.6.2.02,7.09,19]icosa-1(19),2(7),4,8-tetraen-15-yn-11-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163150791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).