[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate

C43H51N5O8 — CID 163126211

About [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate

[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate (PubChem CID 163126211) has the molecular formula C43H51N5O8 and a molecular weight of 765.91 g/mol. Its IUPAC name is [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate.

Molecular Properties

• Compound Name: [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate
• PubChem CID: 163126211
• Molecular Formula: C43H51N5O8
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.37
• IUPAC Name: [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate
• SMILES: CC=C(CCNC)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(Cc2cccc(O)c2)C2=CCNC(N)=C2CCC(CC2=CNC(N)C=C2)C1(C)O3
• InChI: InChI=1S/C43H51N5O8/c1-4-25(12-14-46-3)42(53)55-34-20-32-38(52)37-33(51)19-28(22-49)54-40(37)36-31(18-23-6-5-7-27(50)17-23)29-13-15-47-41(45)30(29)10-9-26(43(34,2)56-39(32)36)16-24-8-11-35(44)48-21-24/h4-8,11,13,17,19,21,26,31,34-35,46-50,52H,9-10,12,14-16,18,20,22,44-45H2,1-3H3
• InChIKey: DJXYFPZNERGCNL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 214.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The IUPAC name of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate (CID 163126211) is [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate.

What is the SMILES notation for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The canonical SMILES for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate is CC=C(CCNC)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(Cc2cccc(O)c2)C2=CCNC(N)=C2CCC(CC2=CNC(N)C=C2)C1(C)O3.

What is the InChIKey of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

The InChIKey is DJXYFPZNERGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N5O8/c1-4-25(12-14-46-3)42(53)55-34-20-32-38(52)37-33(51)19-28(22-49)54-40(37)36-31(18-23-6-5-7-27(50)17-23)29-13-15-47-41(45)30(29)10-9-26(43(34,2)56-39(32)36)16-24-8-11-35(44)48-21-24/h4-8,11,13,17,19,21,26,31,34-35,46-50,52H,9-10,12,14-16,18,20,22,44-45H2,1-3H3.

What are the key properties of [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate?

[17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate has a molecular weight of 765.91 g/mol, XLogP of 4.01, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-amino-13-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16,20-hexaen-11-yl] 2-[2-(methylamino)ethyl]but-2-enoate is sourced from PubChem (CID 163126211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).