[4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C98H131N17O19 — CID 174099159

About [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 174099159) has the molecular formula C98H131N17O19 and a molecular weight of 1851.23 g/mol. Its IUPAC name is [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 174099159
• Molecular Formula: C98H131N17O19
• Molecular Weight: 1851.23 g/mol
• Exact Mass: 1849.98
• IUPAC Name: [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CO[C@H]1CC2CC[C@@H](C)C(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCc3cnc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCOCCC(=O)N6CCc7cc(Cn8nc(-c9cnc%10[nH]ccc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4CO)nc3)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C98H131N17O19/c1-61-14-10-9-11-15-62(2)81(126-7)49-78-23-17-63(3)88(132-78)87(121)94(123)114-32-13-12-16-79(114)95(124)133-77(48-80(117)64(4)45-66(6)86(120)89(127-8)85(119)65(5)44-61)26-21-67-19-24-76(25-20-67)134-98(125)107-52-69-50-103-97(104-51-69)113-35-34-112(58-75(113)59-116)96-105-54-74(55-106-96)93(122)101-31-37-129-39-41-131-43-42-130-40-38-128-36-29-82(118)111-33-28-70-46-68(18-22-72(70)57-111)56-115-92-83(90(99)108-60-109-92)84(110-115)73-47-71-27-30-100-91(71)102-53-73/h9-11,14-15,18,22,27,30,45-47,50-51,53-55,60-61,63-65,67,75-79,81,86,88-89,116,120H,12-13,16-17,19-21,23-26,28-29,31-44,48-49,52,56-59H2,1-8H3,(H,100,102)(H,101,122)(H,107,125)(H2,99,108,109)/b11-9?,14-10-,62-15?,66-45-/t61-,63-,64-,65-,67?,75?,76?,77-,78?,79+,81+,86-,88?,89+/m1/s1
• InChIKey: NAZRFPPTTDOPOV-BPPWYAADSA-N
• XLogP: 9.28
• TPSA: 446.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.23
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 174099159) is [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CO[C@H]1CC2CC[C@@H](C)C(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCc3cnc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCOCCC(=O)N6CCc7cc(Cn8nc(-c9cnc%10[nH]ccc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4CO)nc3)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is NAZRFPPTTDOPOV-BPPWYAADSA-N. The full InChI is InChI=1S/C98H131N17O19/c1-61-14-10-9-11-15-62(2)81(126-7)49-78-23-17-63(3)88(132-78)87(121)94(123)114-32-13-12-16-79(114)95(124)133-77(48-80(117)64(4)45-66(6)86(120)89(127-8)85(119)65(5)44-61)26-21-67-19-24-76(25-20-67)134-98(125)107-52-69-50-103-97(104-51-69)113-35-34-112(58-75(113)59-116)96-105-54-74(55-106-96)93(122)101-31-37-129-39-41-131-43-42-130-40-38-128-36-29-82(118)111-33-28-70-46-68(18-22-72(70)57-111)56-115-92-83(90(99)108-60-109-92)84(110-115)73-47-71-27-30-100-91(71)102-53-73/h9-11,14-15,18,22,27,30,45-47,50-51,53-55,60-61,63-65,67,75-79,81,86,88-89,116,120H,12-13,16-17,19-21,23-26,28-29,31-44,48-49,52,56-59H2,1-8H3,(H,100,102)(H,101,122)(H,107,125)(H2,99,108,109)/b11-9?,14-10-,62-15?,66-45-/t61-,63-,64-,65-,67?,75?,76?,77-,78?,79+,81+,86-,88?,89+/m1/s1.

What are the key properties of [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

[4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1851.23 g/mol, XLogP of 9.28, 30 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(9S,12R,15R,16E,18R,19R,21R,23S,24E,30S,35R)-18-hydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 174099159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).