[(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate

C95H138N8O24 — CID 167594213

About [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate

[(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate (PubChem CID 167594213) has the molecular formula C95H138N8O24 and a molecular weight of 1776.18 g/mol. Its IUPAC name is [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate
• PubChem CID: 167594213
• Molecular Formula: C95H138N8O24
• Molecular Weight: 1776.18 g/mol
• Exact Mass: 1774.98
• IUPAC Name: [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate
• SMILES: COC1C[C@H](CC(C)[C@@H]2CC(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=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1
• InChI: InChI=1S/C95H138N8O24/c1-61-18-13-12-14-19-62(2)80(113-9)56-74-27-22-67(7)95(112,127-74)90(109)93(110)102-32-16-15-20-76(102)94(111)126-81(57-77(104)63(3)51-66(6)88(108)89(115-11)87(107)65(5)50-61)64(4)52-69-24-28-79(82(54-69)114-10)125-84(106)21-17-34-116-36-38-118-40-42-120-44-46-122-48-49-123-47-45-121-43-41-119-39-37-117-35-31-83(105)101-33-30-71-53-70(23-25-73(71)59-101)58-103-92-85(91(96)97-60-98-92)86(100-103)72-26-29-78-75(55-72)99-68(8)124-78/h12-14,18-19,23,25-26,29,51,53,55,60-61,63-65,67,69,74,76-77,79-82,88-89,104,108,112H,15-17,20-22,24,27-28,30-50,52,54,56-59H2,1-11H3,(H2,96,97,98)/b14-12-,18-13-,62-19-,66-51-/t61-,63-,64?,65-,67-,69+,74+,76+,77?,79-,80+,81+,82?,88-,89+,95-/m1/s1
• InChIKey: IVJXGUGBADTEJY-AVNOMJCLSA-N
• XLogP: 10.30
• TPSA: 394.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.18
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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 [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate?

The IUPAC name of [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate (CID 167594213) is [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate?

The canonical SMILES for [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate is COC1C[C@H](CC(C)[C@@H]2CC(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=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(C)nc5c4)c4c(N)ncnc43)ccc2C1.

What is the InChIKey of [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate?

The InChIKey is IVJXGUGBADTEJY-AVNOMJCLSA-N. The full InChI is InChI=1S/C95H138N8O24/c1-61-18-13-12-14-19-62(2)80(113-9)56-74-27-22-67(7)95(112,127-74)90(109)93(110)102-32-16-15-20-76(102)94(111)126-81(57-77(104)63(3)51-66(6)88(108)89(115-11)87(107)65(5)50-61)64(4)52-69-24-28-79(82(54-69)114-10)125-84(106)21-17-34-116-36-38-118-40-42-120-44-46-122-48-49-123-47-45-121-43-41-119-39-37-117-35-31-83(105)101-33-30-71-53-70(23-25-73(71)59-101)58-103-92-85(91(96)97-60-98-92)86(100-103)72-26-29-78-75(55-72)99-68(8)124-78/h12-14,18-19,23,25-26,29,51,53,55,60-61,63-65,67,69,74,76-77,79-82,88-89,104,108,112H,15-17,20-22,24,27-28,30-50,52,54,56-59H2,1-11H3,(H2,96,97,98)/b14-12-,18-13-,62-19-,66-51-/t61-,63-,64?,65-,67-,69+,74+,76+,77?,79-,80+,81+,82?,88-,89+,95-/m1/s1.

What are the key properties of [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate?

[(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate has a molecular weight of 1776.18 g/mol, XLogP of 10.30, 38 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-2-methoxy-4-[2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-methyl-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]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 167594213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).