[(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C90H137N11O25 — CID 174103357

About [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174103357) has the molecular formula C90H137N11O25 and a molecular weight of 1773.14 g/mol. Its IUPAC name is [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 174103357
• Molecular Formula: C90H137N11O25
• Molecular Weight: 1773.14 g/mol
• Exact Mass: 1771.98
• IUPAC Name: [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• 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](N)CC2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)CC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C90H137N11O25/c1-59-14-10-9-11-15-60(2)74(112-7)55-69-19-17-64(6)90(111,126-69)83(107)87(108)100-27-13-12-16-71(100)88(109)124-75(56-72(102)61(3)51-63(5)81(105)82(106)80(104)62(4)50-59)70(91)52-65-18-20-73(76(53-65)113-8)125-89(110)94-26-31-115-33-35-117-37-39-119-41-43-121-45-47-123-49-48-122-46-44-120-42-40-118-38-36-116-34-32-114-30-24-77(103)99-28-22-68(23-29-99)101-86-78(84(92)96-58-97-86)79(98-101)67-54-66-21-25-93-85(66)95-57-67/h9-11,14-15,21,25,51,54,57-59,61-62,64-65,68-71,73-76,81-82,105-106,111H,12-13,16-20,22-24,26-50,52-53,55-56,91H2,1-8H3,(H,93,95)(H,94,110)(H2,92,96,97)/b11-9?,14-10-,60-15?,63-51-/t59-,61-,62-,64-,65?,69+,70-,71+,73-,74+,75+,76-,81-,82+,90-/m1/s1
• InChIKey: CUYBWPIBRFGZLM-IMKHXRQZSA-N
• XLogP: 6.64
• TPSA: 461.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1773.14
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 174103357) is [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate 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](N)CC2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)CC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is CUYBWPIBRFGZLM-IMKHXRQZSA-N. The full InChI is InChI=1S/C90H137N11O25/c1-59-14-10-9-11-15-60(2)74(112-7)55-69-19-17-64(6)90(111,126-69)83(107)87(108)100-27-13-12-16-71(100)88(109)124-75(56-72(102)61(3)51-63(5)81(105)82(106)80(104)62(4)50-59)70(91)52-65-18-20-73(76(53-65)113-8)125-89(110)94-26-31-115-33-35-117-37-39-119-41-43-121-45-47-123-49-48-122-46-44-120-42-40-118-38-36-116-34-32-114-30-24-77(103)99-28-22-68(23-29-99)101-86-78(84(92)96-58-97-86)79(98-101)67-54-66-21-25-93-85(66)95-57-67/h9-11,14-15,21,25,51,54,57-59,61-62,64-65,68-71,73-76,81-82,105-106,111H,12-13,16-20,22-24,26-50,52-53,55-56,91H2,1-8H3,(H,93,95)(H,94,110)(H2,92,96,97)/b11-9?,14-10-,60-15?,63-51-/t59-,61-,62-,64-,65?,69+,70-,71+,73-,74+,75+,76-,81-,82+,90-/m1/s1.

What are the key properties of [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1773.14 g/mol, XLogP of 6.64, 41 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174103357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).