[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C96H135N19O19 — CID 167362186

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 167362186) has the molecular formula C96H135N19O19 and a molecular weight of 1859.25 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 167362186
• Molecular Formula: C96H135N19O19
• Molecular Weight: 1859.25 g/mol
• Exact Mass: 1858.02
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)NCCOCCC(=O)NCCCCn7nc(-c8cnc9[nH]ccc9c8)c8c(N)ncnc87)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=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/C96H135N19O19/c1-60-18-12-11-13-19-61(2)76(127-8)51-72-23-21-66(7)96(126,134-72)86(121)91(123)114-31-16-14-20-73(114)92(124)132-77(52-74(116)62(3)47-65(6)84(120)85(129-10)83(119)64(5)46-60)63(4)48-67-22-24-75(78(49-67)128-9)133-95(125)106-55-68-53-102-93(103-54-68)113-39-37-111(38-40-113)80(118)27-43-131-45-41-110-33-35-112(36-34-110)94-104-57-71(58-105-94)90(122)100-30-44-130-42-26-79(117)98-28-15-17-32-115-89-81(87(97)107-59-108-89)82(109-115)70-50-69-25-29-99-88(69)101-56-70/h11-13,18-19,25,29,47,50,53-54,56-60,62-64,66-67,72-73,75-78,84-85,120,126H,14-17,20-24,26-28,30-46,48-49,51-52,55H2,1-10H3,(H,98,117)(H,99,101)(H,100,122)(H,106,125)(H2,97,107,108)/b13-11-,18-12-,61-19-,65-47-/t60-,62-,63-,64-,66-,67+,72+,73+,75-,76+,77+,78-,84-,85+,96-/m1/s1
• InChIKey: ANGPKICNNYBKKM-HSYSGVMHSA-N
• XLogP: 7.57
• TPSA: 470.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.25
LogP ≤ 5	7.57
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,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 167362186) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)NCCOCCC(=O)NCCCCn7nc(-c8cnc9[nH]ccc9c8)c8c(N)ncnc87)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=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)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is ANGPKICNNYBKKM-HSYSGVMHSA-N. The full InChI is InChI=1S/C96H135N19O19/c1-60-18-12-11-13-19-61(2)76(127-8)51-72-23-21-66(7)96(126,134-72)86(121)91(123)114-31-16-14-20-73(114)92(124)132-77(52-74(116)62(3)47-65(6)84(120)85(129-10)83(119)64(5)46-60)63(4)48-67-22-24-75(78(49-67)128-9)133-95(125)106-55-68-53-102-93(103-54-68)113-39-37-111(38-40-113)80(118)27-43-131-45-41-110-33-35-112(36-34-110)94-104-57-71(58-105-94)90(122)100-30-44-130-42-26-79(117)98-28-15-17-32-115-89-81(87(97)107-59-108-89)82(109-115)70-50-69-25-29-99-88(69)101-56-70/h11-13,18-19,25,29,47,50,53-54,56-60,62-64,66-67,72-73,75-78,84-85,120,126H,14-17,20-24,26-28,30-46,48-49,51-52,55H2,1-10H3,(H,98,117)(H,99,101)(H,100,122)(H,106,125)(H2,97,107,108)/b13-11-,18-12-,61-19-,65-47-/t60-,62-,63-,64-,66-,67+,72+,73+,75-,76+,77+,78-,84-,85+,96-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1859.25 g/mol, XLogP of 7.57, 30 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,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-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[3-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 167362186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).