[17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate

C43H47N5O8 — CID 162845543

About [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate

[17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate (PubChem CID 162845543) has the molecular formula C43H47N5O8 and a molecular weight of 761.88 g/mol. Its IUPAC name is [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 162845543
• Molecular Formula: C43H47N5O8
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.34
• IUPAC Name: [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate
• SMILES: CC=C(CNCC)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(Cc2cccc(O)c2)c2ccnc(N)c2CCC(Cc2ccc(N)nc2)C1(C)O3
• InChI: InChI=1S/C43H47N5O8/c1-4-25(21-46-5-2)42(53)55-34-19-32-38(52)37-33(51)18-28(22-49)54-40(37)36-31(17-23-7-6-8-27(50)16-23)29-13-14-47-41(45)30(29)11-10-26(43(34,3)56-39(32)36)15-24-9-12-35(44)48-20-24/h4,6-9,12-14,16,18,20,26,31,34,46,49-50,52H,5,10-11,15,17,19,21-22H2,1-3H3,(H2,44,48)(H2,45,47)
• InChIKey: FPESXJCZKIJNQI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 216.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
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-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate?

The IUPAC name of [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate (CID 162845543) is [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate.

What is the SMILES notation for [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate?

The canonical SMILES for [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate is CC=C(CNCC)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C(Cc2cccc(O)c2)c2ccnc(N)c2CCC(Cc2ccc(N)nc2)C1(C)O3.

What is the InChIKey of [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate?

The InChIKey is FPESXJCZKIJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O8/c1-4-25(21-46-5-2)42(53)55-34-19-32-38(52)37-33(51)18-28(22-49)54-40(37)36-31(17-23-7-6-8-27(50)16-23)29-13-14-47-41(45)30(29)11-10-26(43(34,3)56-39(32)36)15-24-9-12-35(44)48-20-24/h4,6-9,12-14,16,18,20,26,31,34,46,49-50,52H,5,10-11,15,17,19,21-22H2,1-3H3,(H2,44,48)(H2,45,47).

What are the key properties of [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate?

[17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate has a molecular weight of 761.88 g/mol, XLogP of 4.99, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-amino-13-[(6-amino-3-pyridinyl)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(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 162845543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).