[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate

C97H133N15O19 — CID 159911870

About [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate (PubChem CID 159911870) has the molecular formula C97H133N15O19 and a molecular weight of 1813.22 g/mol. Its IUPAC name is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate
• PubChem CID: 159911870
• Molecular Formula: C97H133N15O19
• Molecular Weight: 1813.22 g/mol
• Exact Mass: 1811.99
• IUPAC Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCc3cnc(N4CCN(C(=O)CCOCCN5CCN(C(=O)CCC(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](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\1C
• InChI: InChI=1S/C97H133N15O19/c1-59-16-12-11-13-17-60(2)78(124-8)52-72-25-19-65(7)97(123,131-72)90(120)93(121)111-33-15-14-18-74(111)94(122)129-79(53-75(113)61(3)47-64(6)88(119)89(126-10)87(118)63(5)46-59)62(4)48-66-21-26-77(80(50-66)125-9)128-84(117)30-22-68-54-100-96(101-55-68)109-41-39-108(40-42-109)83(116)32-44-127-45-43-106-35-37-107(38-36-106)81(114)28-29-82(115)110-34-31-69-49-67(20-23-71(69)57-110)56-112-92-85(91(98)102-58-103-92)86(105-112)70-24-27-76-73(51-70)104-95(99)130-76/h11-13,16-17,20,23-24,27,47,49,51,54-55,58-59,61-63,65-66,72,74-75,77-80,88-89,113,119,123H,14-15,18-19,21-22,25-26,28-46,48,50,52-53,56-57H2,1-10H3,(H2,99,104)(H2,98,102,103)/b13-11-,16-12-,60-17-,64-47-/t59-,61-,62-,63-,65-,66+,72+,74+,75-,77-,78+,79+,80-,88-,89+,97-/m1/s1
• InChIKey: NXGVWVKOKYAYCW-RQNKSTSNSA-N
• XLogP: 8.67
• TPSA: 428.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.22
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
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,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate (CID 159911870) is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate.

What is the SMILES notation for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The canonical SMILES for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCc3cnc(N4CCN(C(=O)CCOCCN5CCN(C(=O)CCC(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](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\1C.

What is the InChIKey of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The InChIKey is NXGVWVKOKYAYCW-RQNKSTSNSA-N. The full InChI is InChI=1S/C97H133N15O19/c1-59-16-12-11-13-17-60(2)78(124-8)52-72-25-19-65(7)97(123,131-72)90(120)93(121)111-33-15-14-18-74(111)94(122)129-79(53-75(113)61(3)47-64(6)88(119)89(126-10)87(118)63(5)46-59)62(4)48-66-21-26-77(80(50-66)125-9)128-84(117)30-22-68-54-100-96(101-55-68)109-41-39-108(40-42-109)83(116)32-44-127-45-43-106-35-37-107(38-36-106)81(114)28-29-82(115)110-34-31-69-49-67(20-23-71(69)57-110)56-112-92-85(91(98)102-58-103-92)86(105-112)70-24-27-76-73(51-70)104-95(99)130-76/h11-13,16-17,20,23-24,27,47,49,51,54-55,58-59,61-63,65-66,72,74-75,77-80,88-89,113,119,123H,14-15,18-19,21-22,25-26,28-46,48,50,52-53,56-57H2,1-10H3,(H2,99,104)(H2,98,102,103)/b13-11-,16-12-,60-17-,64-47-/t59-,61-,62-,63-,65-,66+,72+,74+,75-,77-,78+,79+,80-,88-,89+,97-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate has a molecular weight of 1813.22 g/mol, XLogP of 8.67, 23 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,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] 3-[2-[4-[3-[2-[4-[4-[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]-4-oxobutanoyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 159911870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).