[18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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

C45H46N4O9 — CID 162790932

About [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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 162790932) has the molecular formula C45H46N4O9 and a molecular weight of 786.88 g/mol. Its IUPAC name is [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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: 162790932
• Molecular Formula: C45H46N4O9
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.33
• IUPAC Name: [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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(c2ccnc(N)c2)C(CO)(c2cccc(O)c2)C#CCC(Cc2ccc(NCC)nc2)C1(C)O3
• InChI: InChI=1S/C45H46N4O9/c1-5-25(3)43(55)57-34-21-32-40(54)37-33(53)20-31(23-50)56-42(37)38-39(27-14-16-48-35(46)18-27)45(24-51,29-9-7-11-30(52)19-29)15-8-10-28(44(34,4)58-41(32)38)17-26-12-13-36(47-6-2)49-22-26/h5,7,9,11-14,16,18-20,22,28,34,39,50-52,54H,6,10,17,21,23-24H2,1-4H3,(H2,46,48)(H,47,49)
• InChIKey: JDSQAHPPVZNGTP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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 162790932) is [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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(c2ccnc(N)c2)C(CO)(c2cccc(O)c2)C#CCC(Cc2ccc(NCC)nc2)C1(C)O3.

What is the InChIKey of [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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 JDSQAHPPVZNGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O9/c1-5-25(3)43(55)57-34-21-32-40(54)37-33(53)20-31(23-50)56-42(37)38-39(27-14-16-48-35(46)18-27)45(24-51,29-9-7-11-30(52)19-29)15-8-10-28(44(34,4)58-41(32)38)17-26-12-13-36(47-6-2)49-22-26/h5,7,9,11-14,16,18-20,22,28,34,39,50-52,54H,6,10,17,21,23-24H2,1-4H3,(H2,46,48)(H,47,49).

What are the key properties of [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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 786.88 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(2-amino-4-pyridinyl)-13-[[6-(ethylamino)-3-pyridinyl]methyl]-8-hydroxy-4,17-bis(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 162790932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).