[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate

C95H141N11O25 — CID 174098910

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174098910) has the molecular formula C95H141N11O25 and a molecular weight of 1837.22 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 174098910
• Molecular Formula: C95H141N11O25
• Molecular Weight: 1837.22 g/mol
• Exact Mass: 1836.01
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]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)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6cnc7[nH]ccc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](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/C95H141N11O25/c1-62-14-10-9-11-15-63(2)79(117-7)56-74-21-17-67(6)95(116,131-74)88(112)92(113)105-28-13-12-16-76(105)93(114)129-80(57-77(107)64(3)51-66(5)86(110)87(111)85(109)65(4)50-62)75(96)53-68-19-22-78(81(54-68)118-8)130-94(115)99-27-31-120-33-35-122-37-39-124-41-43-126-45-47-128-49-48-127-46-44-125-42-40-123-38-36-121-34-32-119-30-25-82(108)104-29-24-70-52-69(18-20-72(70)60-104)59-106-91-83(89(97)101-61-102-91)84(103-106)73-55-71-23-26-98-90(71)100-58-73/h9-11,14-15,18,20,23,26,51-52,55,58,61-62,64-65,67-68,74-81,86-87,107,110-111,116H,12-13,16-17,19,21-22,24-25,27-50,53-54,56-57,59-60,96H2,1-8H3,(H,98,100)(H,99,115)(H2,97,101,102)/b11-9?,14-10-,63-15?,66-51-/t62-,64-,65-,67-,68+,74+,75-,76+,77-,78-,79+,80+,81-,86-,87+,95-/m1/s1
• InChIKey: PFOGBVWZEBCUPL-ZGJJPKPZSA-N
• XLogP: 7.20
• TPSA: 464.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.22
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	8
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-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate (CID 174098910) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]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)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6cnc7[nH]ccc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](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,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is PFOGBVWZEBCUPL-ZGJJPKPZSA-N. The full InChI is InChI=1S/C95H141N11O25/c1-62-14-10-9-11-15-63(2)79(117-7)56-74-21-17-67(6)95(116,131-74)88(112)92(113)105-28-13-12-16-76(105)93(114)129-80(57-77(107)64(3)51-66(5)86(110)87(111)85(109)65(4)50-62)75(96)53-68-19-22-78(81(54-68)118-8)130-94(115)99-27-31-120-33-35-122-37-39-124-41-43-126-45-47-128-49-48-127-46-44-125-42-40-123-38-36-121-34-32-119-30-25-82(108)104-29-24-70-52-69(18-20-72(70)60-104)59-106-91-83(89(97)101-61-102-91)84(103-106)73-55-71-23-26-98-90(71)100-58-73/h9-11,14-15,18,20,23,26,51-52,55,58,61-62,64-65,67-68,74-81,86-87,107,110-111,116H,12-13,16-17,19,21-22,24-25,27-50,53-54,56-57,59-60,96H2,1-8H3,(H,98,100)(H,99,115)(H2,97,101,102)/b11-9?,14-10-,63-15?,66-51-/t62-,64-,65-,67-,68+,74+,75-,76+,77-,78-,79+,80+,81-,86-,87+,95-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1837.22 g/mol, XLogP of 7.20, 42 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-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]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174098910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).