[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

C93H135N11O20 — CID 174099715

About [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174099715) has the molecular formula C93H135N11O20 and a molecular weight of 1727.16 g/mol. Its IUPAC name is [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 174099715
• Molecular Formula: C93H135N11O20
• Molecular Weight: 1727.16 g/mol
• Exact Mass: 1725.99
• IUPAC Name: [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCCOCCOCCN3CCN(CCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)cc8c7)c7c(N)ncnc76)ccc5C4)CC3)CC2)CC[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/C93H135N11O20/c1-63-14-9-8-10-15-65(3)79(113-6)59-76-16-13-32-93(112,124-76)87(108)90(109)103-34-12-11-17-77(103)91(110)121-74(25-18-64(2)55-67(5)85(107)86(114-7)84(106)66(4)54-63)26-20-68-21-27-75(28-22-68)122-92(111)96-33-43-116-47-48-117-44-40-100-36-38-101(39-37-100)41-45-118-49-51-120-53-52-119-50-46-115-42-31-81(105)102-35-30-70-56-69(19-23-72(70)61-102)60-104-89-82(88(95)97-62-98-89)83(99-104)71-24-29-78-73(57-71)58-80(94)123-78/h8-10,14-15,19,23-24,29,55-58,62-64,66,68,74-77,79,85-86,107,112H,11-13,16-18,20-22,25-28,30-54,59-61,94H2,1-7H3,(H,96,111)(H2,95,97,98)/b10-8?,14-9-,65-15?,67-55-/t63-,64+,66-,68?,74+,75?,76+,77+,79+,85-,86+,93-/m1/s1
• InChIKey: PRCKLWYWLKUIBI-XZFPSHEDSA-N
• XLogP: 10.08
• TPSA: 378.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.16
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (CID 174099715) is [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCCOCCOCCN3CCN(CCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)cc8c7)c7c(N)ncnc76)ccc5C4)CC3)CC2)CC[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-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is PRCKLWYWLKUIBI-XZFPSHEDSA-N. The full InChI is InChI=1S/C93H135N11O20/c1-63-14-9-8-10-15-65(3)79(113-6)59-76-16-13-32-93(112,124-76)87(108)90(109)103-34-12-11-17-77(103)91(110)121-74(25-18-64(2)55-67(5)85(107)86(114-7)84(106)66(4)54-63)26-20-68-21-27-75(28-22-68)122-92(111)96-33-43-116-47-48-117-44-40-100-36-38-101(39-37-100)41-45-118-49-51-120-53-52-119-50-46-115-42-31-81(105)102-35-30-70-56-69(19-23-72(70)61-102)60-104-89-82(88(95)97-62-98-89)83(99-104)71-24-29-78-73(57-71)58-80(94)123-78/h8-10,14-15,19,23-24,29,55-58,62-64,66,68,74-77,79,85-86,107,112H,11-13,16-18,20-22,25-28,30-54,59-61,94H2,1-7H3,(H,96,111)(H2,95,97,98)/b10-8?,14-9-,65-15?,67-55-/t63-,64+,66-,68?,74+,75?,76+,77+,79+,85-,86+,93-/m1/s1.

What are the key properties of [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?

[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1727.16 g/mol, XLogP of 10.08, 33 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[4-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1-benzofuran-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174099715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).