[(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

C89H135N9O22 — CID 170104062

About [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

[(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170104062) has the molecular formula C89H135N9O22 and a molecular weight of 1683.10 g/mol. Its IUPAC name is [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
• PubChem CID: 170104062
• Molecular Formula: C89H135N9O22
• Molecular Weight: 1683.10 g/mol
• Exact Mass: 1681.97
• IUPAC Name: [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
• SMILES: COc1cccc2cc(-c3nc(C4CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC5CCC(CC[C@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC6CCCC(C(=O)C(=O)N7CCCCC7)O6)OC)OC=O)CC5)CC4)n4ncnc(N)c34)[nH]c12
• InChI: InChI=1S/C89H135N9O22/c1-62(16-10-8-11-17-63(2)80(108-7)58-73-19-15-21-79(119-73)84(103)88(105)97-34-12-9-13-35-97)54-64(3)76(101)59-77(102)66(5)55-65(4)75(100)57-72(118-61-99)31-24-67-22-29-71(30-23-67)120-89(106)92-33-37-110-39-41-112-43-45-114-47-49-116-51-53-117-52-50-115-48-46-113-44-42-111-40-38-109-36-32-91-87(104)69-27-25-68(26-28-69)86-96-82(83-85(90)93-60-94-98(83)86)74-56-70-18-14-20-78(107-6)81(70)95-74/h8,10-11,14,16-18,20,55-56,60-62,64-65,67-69,71-73,77,79-80,95,102H,9,12-13,15,19,21-54,57-59H2,1-7H3,(H,91,104)(H,92,106)(H2,90,93,94)/b11-8+,16-10+,63-17+,66-55+/t62-,64-,65-,67?,68?,69?,71?,72-,73?,77+,79?,80+/m1/s1
• InChIKey: GKUUVGVTKYMZDL-DBSKQCGWSA-N
• XLogP: 10.52
• TPSA: 381.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.10
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The IUPAC name of [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (CID 170104062) is [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.

What is the SMILES notation for [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The canonical SMILES for [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is COc1cccc2cc(-c3nc(C4CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC5CCC(CC[C@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC6CCCC(C(=O)C(=O)N7CCCCC7)O6)OC)OC=O)CC5)CC4)n4ncnc(N)c34)[nH]c12.

What is the InChIKey of [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The InChIKey is GKUUVGVTKYMZDL-DBSKQCGWSA-N. The full InChI is InChI=1S/C89H135N9O22/c1-62(16-10-8-11-17-63(2)80(108-7)58-73-19-15-21-79(119-73)84(103)88(105)97-34-12-9-13-35-97)54-64(3)76(101)59-77(102)66(5)55-65(4)75(100)57-72(118-61-99)31-24-67-22-29-71(30-23-67)120-89(106)92-33-37-110-39-41-112-43-45-114-47-49-116-51-53-117-52-50-115-48-46-113-44-42-111-40-38-109-36-32-91-87(104)69-27-25-68(26-28-69)86-96-82(83-85(90)93-60-94-98(83)86)74-56-70-18-14-20-78(107-6)81(70)95-74/h8,10-11,14,16-18,20,55-56,60-62,64-65,67-69,71-73,77,79-80,95,102H,9,12-13,15,19,21-54,57-59H2,1-7H3,(H,91,104)(H,92,106)(H2,90,93,94)/b11-8+,16-10+,63-17+,66-55+/t62-,64-,65-,67?,68?,69?,71?,72-,73?,77+,79?,80+/m1/s1.

What are the key properties of [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

[(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 1683.10 g/mol, XLogP of 10.52, 59 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170104062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).