[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C97H129N19O17 — CID 174042754

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 174042754) has the molecular formula C97H129N19O17 and a molecular weight of 1833.21 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 174042754
• Molecular Formula: C97H129N19O17
• Molecular Weight: 1833.21 g/mol
• Exact Mass: 1831.98
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• 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)N3CCc4nc(N5CCN(C(=O)CCOCCN6CCN(c7ncc(C(=O)N8CCc9cc(Cn%10nc(-c%11ccc%12oc(N)nc%12c%11)c%11c(N)ncnc%11%10)ccc9C8)cn7)CC6)CC5)ncc4C3)[C@H](OC)C2)CC[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/C97H129N19O17/c1-58-14-10-9-11-15-60(3)79(127-7)50-71-23-18-63(6)97(126,133-71)87(121)91(123)115-30-13-12-16-75(115)92(124)130-76(24-17-59(2)45-62(5)85(119)86(120)84(118)61(4)44-58)72(98)47-64-20-25-78(80(48-64)128-8)132-96(125)114-32-28-73-70(56-114)53-103-95(107-73)112-39-37-110(38-40-112)81(117)29-42-129-43-41-109-33-35-111(36-34-109)94-101-51-69(52-102-94)90(122)113-31-27-66-46-65(19-21-68(66)55-113)54-116-89-82(88(99)104-57-105-89)83(108-116)67-22-26-77-74(49-67)106-93(100)131-77/h9-11,14-15,19,21-22,26,45-46,49,51-53,57-59,61,63-64,71-72,75-76,78-80,85-86,119-120,126H,12-13,16-18,20,23-25,27-44,47-48,50,54-56,98H2,1-8H3,(H2,100,106)(H2,99,104,105)/b11-9?,14-10-,60-15?,62-45-/t58-,59+,61-,63-,64+,71+,72-,75+,76+,78-,79+,80-,85-,86+,97-/m1/s1
• InChIKey: PNFDDMDVKMIKEL-DJCOCJQTSA-N
• XLogP: 8.06
• TPSA: 457.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.21
LogP ≤ 5	8.06
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': '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,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 174042754) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate 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)N3CCc4nc(N5CCN(C(=O)CCOCCN6CCN(c7ncc(C(=O)N8CCc9cc(Cn%10nc(-c%11ccc%12oc(N)nc%12c%11)c%11c(N)ncnc%11%10)ccc9C8)cn7)CC6)CC5)ncc4C3)[C@H](OC)C2)CC[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,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is PNFDDMDVKMIKEL-DJCOCJQTSA-N. The full InChI is InChI=1S/C97H129N19O17/c1-58-14-10-9-11-15-60(3)79(127-7)50-71-23-18-63(6)97(126,133-71)87(121)91(123)115-30-13-12-16-75(115)92(124)130-76(24-17-59(2)45-62(5)85(119)86(120)84(118)61(4)44-58)72(98)47-64-20-25-78(80(48-64)128-8)132-96(125)114-32-28-73-70(56-114)53-103-95(107-73)112-39-37-110(38-40-112)81(117)29-42-129-43-41-109-33-35-111(36-34-109)94-101-51-69(52-102-94)90(122)113-31-27-66-46-65(19-21-68(66)55-113)54-116-89-82(88(99)104-57-105-89)83(108-116)67-22-26-77-74(49-67)106-93(100)131-77/h9-11,14-15,19,21-22,26,45-46,49,51-53,57-59,61,63-64,71-72,75-76,78-80,85-86,119-120,126H,12-13,16-18,20,23-25,27-44,47-48,50,54-56,98H2,1-8H3,(H2,100,106)(H2,99,104,105)/b11-9?,14-10-,60-15?,62-45-/t58-,59+,61-,63-,64+,71+,72-,75+,76+,78-,79+,80-,85-,86+,97-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 1833.21 g/mol, XLogP of 8.06, 18 rotatable bonds, 6 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,15S,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 2-[4-[3-[2-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 174042754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).