[4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate

C92H133N13O18 — CID 170144685

About [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate

[4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 170144685) has the molecular formula C92H133N13O18 and a molecular weight of 1709.15 g/mol. Its IUPAC name is [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 170144685
• Molecular Formula: C92H133N13O18
• Molecular Weight: 1709.15 g/mol
• Exact Mass: 1707.99
• IUPAC Name: [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate
• SMILES: C=C(C(=O)C1CCCC(CC(OC)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(N=O)/C(C)=C/C(C)CCC(CCC2CCC(OC(=O)N3CCC(N)(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)CC3)CC2)OC=O)O1)N1CCCCC1
• InChI: InChI=1S/C92H133N13O18/c1-63(15-10-8-11-16-65(3)82(113-7)57-76-17-14-18-81(121-76)86(109)68(6)102-36-12-9-13-37-102)54-67(5)79(107)58-77(101-112)66(4)53-64(2)19-26-74(120-62-106)27-21-69-22-28-75(29-23-69)122-91(111)103-39-33-92(95,34-40-103)89(110)96-35-42-115-44-46-117-48-50-119-52-51-118-49-47-116-45-43-114-41-32-83(108)104-38-31-71-55-70(20-24-73(71)60-104)59-105-88-84(87(93)97-61-98-88)85(100-105)72-25-30-80-78(56-72)99-90(94)123-80/h8,10-11,15-16,20,24-25,30,53,55-56,61-64,67,69,74-77,81-82H,6,9,12-14,17-19,21-23,26-29,31-52,54,57-60,95H2,1-5,7H3,(H2,94,99)(H,96,110)(H2,93,97,98)/b11-8+,15-10+,65-16+,66-53+
• InChIKey: RAWCHRJNEUTTTK-DCHFWMSYSA-N
• XLogP: 12.24
• TPSA: 393.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.15
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate (CID 170144685) is [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate is C=C(C(=O)C1CCCC(CC(OC)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(N=O)/C(C)=C/C(C)CCC(CCC2CCC(OC(=O)N3CCC(N)(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)CC3)CC2)OC=O)O1)N1CCCCC1.

What is the InChIKey of [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is RAWCHRJNEUTTTK-DCHFWMSYSA-N. The full InChI is InChI=1S/C92H133N13O18/c1-63(15-10-8-11-16-65(3)82(113-7)57-76-17-14-18-81(121-76)86(109)68(6)102-36-12-9-13-37-102)54-67(5)79(107)58-77(101-112)66(4)53-64(2)19-26-74(120-62-106)27-21-69-22-28-75(29-23-69)122-91(111)103-39-33-92(95,34-40-103)89(110)96-35-42-115-44-46-117-48-50-119-52-51-118-49-47-116-45-43-114-41-32-83(108)104-38-31-71-55-70(20-24-73(71)60-104)59-105-88-84(87(93)97-61-98-88)85(100-105)72-25-30-80-78(56-72)99-90(94)123-80/h8,10-11,15-16,20,24-25,30,53,55-56,61-64,67,69,74-77,81-82H,6,9,12-14,17-19,21-23,26-29,31-52,54,57-60,95H2,1-5,7H3,(H2,94,99)(H,96,110)(H2,93,97,98)/b11-8+,15-10+,65-16+,66-53+.

What are the key properties of [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate?

[4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 1709.15 g/mol, XLogP of 12.24, 52 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(7E,15E,17E,19E)-3-formyloxy-21-methoxy-6,8,12,14,20-pentamethyl-9-nitroso-11-oxo-22-[6-(2-piperidin-1-ylprop-2-enoyl)oxan-2-yl]docosa-7,15,17,19-tetraenyl]cyclohexyl] 4-amino-4-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 170144685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).