[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate

C96H145N13O22 — CID 172921882

About [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate

[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate (PubChem CID 172921882) has the molecular formula C96H145N13O22 and a molecular weight of 1833.28 g/mol. Its IUPAC name is [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 172921882
• Molecular Formula: C96H145N13O22
• Molecular Weight: 1833.28 g/mol
• Exact Mass: 1832.06
• IUPAC Name: [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate
• 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](n3cc(COC(=O)CCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)CCCCCn4nc(-c5cc6cc(N)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)C/C(=N/OC(C)(C)C)[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/C96H145N13O22/c1-62-23-16-14-17-24-63(2)80(119-11)57-74-31-28-68(7)96(118,130-74)90(115)93(116)107-37-21-19-26-79(107)94(117)129-81(58-76(105-131-95(8,9)10)64(3)52-67(6)88(114)89(121-13)87(113)66(5)51-62)65(4)53-69-29-33-78(82(54-69)120-12)109-59-72(103-106-109)60-128-84(112)27-22-39-122-43-47-126-49-45-124-41-35-83(111)99-36-42-125-46-50-127-48-44-123-40-34-73(110)25-18-15-20-38-108-92-85(91(98)100-61-101-92)86(104-108)77-56-70-55-71(97)30-32-75(70)102-77/h14,16-17,23-24,30,32,52,55-56,59,61-62,64-66,68-69,74,78-82,88-89,102,114,118H,15,18-22,25-29,31,33-51,53-54,57-58,60,97H2,1-13H3,(H,99,111)(H2,98,100,101)/b17-14-,23-16-,63-24-,67-52-,105-76-/t62-,64-,65-,66-,68-,69+,74+,78+,79+,80+,81+,82-,88-,89+,96-/m1/s1
• InChIKey: PZLCKXDQTYYQFX-ALZJQACCSA-N
• XLogP: 11.36
• TPSA: 449.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.28
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate (CID 172921882) is [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate 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](n3cc(COC(=O)CCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)CCCCCn4nc(-c5cc6cc(N)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)C/C(=N/OC(C)(C)C)[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 [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The InChIKey is PZLCKXDQTYYQFX-ALZJQACCSA-N. The full InChI is InChI=1S/C96H145N13O22/c1-62-23-16-14-17-24-63(2)80(119-11)57-74-31-28-68(7)96(118,130-74)90(115)93(116)107-37-21-19-26-79(107)94(117)129-81(58-76(105-131-95(8,9)10)64(3)52-67(6)88(114)89(121-13)87(113)66(5)51-62)65(4)53-69-29-33-78(82(54-69)120-12)109-59-72(103-106-109)60-128-84(112)27-22-39-122-43-47-126-49-45-124-41-35-83(111)99-36-42-125-46-50-127-48-44-123-40-34-73(110)25-18-15-20-38-108-92-85(91(98)100-61-101-92)86(104-108)77-56-70-55-71(97)30-32-75(70)102-77/h14,16-17,23-24,30,32,52,55-56,59,61-62,64-66,68-69,74,78-82,88-89,102,114,118H,15,18-22,25-29,31,33-51,53-54,57-58,60,97H2,1-13H3,(H,99,111)(H2,98,100,101)/b17-14-,23-16-,63-24-,67-52-,105-76-/t62-,64-,65-,66-,68-,69+,74+,78+,79+,80+,81+,82-,88-,89+,96-/m1/s1.

What are the key properties of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate has a molecular weight of 1833.28 g/mol, XLogP of 11.36, 42 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(5-amino-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 172921882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).