[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate

C95H140N10O24 — CID 162473838

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate (PubChem CID 162473838) has the molecular formula C95H140N10O24 and a molecular weight of 1806.21 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate
• PubChem CID: 162473838
• Molecular Formula: C95H140N10O24
• Molecular Weight: 1806.21 g/mol
• Exact Mass: 1805.00
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]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](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](OC)C(C)/C=C(/C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C95H140N10O24/c1-61-18-14-13-15-19-62(2)78(113-8)56-73-26-21-67(7)95(112,129-73)88(108)91(109)104-32-17-16-20-75(104)92(110)126-80(57-79(114-9)63(3)51-66(6)86(116-11)87(117-12)85(107)65(5)50-61)64(4)52-68-23-27-77(81(54-68)115-10)128-94(111)98-31-35-119-37-39-121-41-43-123-45-47-125-49-48-124-46-44-122-42-40-120-38-36-118-34-30-82(106)103-33-29-70-53-69(22-24-72(70)59-103)58-105-90-83(89(96)99-60-100-90)84(102-105)71-25-28-76-74(55-71)101-93(97)127-76/h13-15,18-19,22,24-25,28,51,53,55,60-61,63-65,67-68,73,75,77-81,86-87,112H,16-17,20-21,23,26-27,29-50,52,54,56-59H2,1-12H3,(H2,97,101)(H,98,111)(H2,96,99,100)/b15-13-,18-14-,62-19-,66-51-/t61-,63?,64-,65-,67-,68+,73+,75+,77-,78+,79-,80+,81-,86-,87+,95-/m1/s1
• InChIKey: IFOPWHOMVXQGFA-IERWGGTOSA-N
• XLogP: 10.28
• TPSA: 410.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.21
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate (CID 162473838) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]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](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](OC)C(C)/C=C(/C)[C@@H](OC)[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,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate?

The InChIKey is IFOPWHOMVXQGFA-IERWGGTOSA-N. The full InChI is InChI=1S/C95H140N10O24/c1-61-18-14-13-15-19-62(2)78(113-8)56-73-26-21-67(7)95(112,129-73)88(108)91(109)104-32-17-16-20-75(104)92(110)126-80(57-79(114-9)63(3)51-66(6)86(116-11)87(117-12)85(107)65(5)50-61)64(4)52-68-23-27-77(81(54-68)115-10)128-94(111)98-31-35-119-37-39-121-41-43-123-45-47-125-49-48-124-46-44-122-42-40-120-38-36-118-34-30-82(106)103-33-29-70-53-69(22-24-72(70)59-103)58-105-90-83(89(96)99-60-100-90)84(102-105)71-25-28-76-74(55-71)101-93(97)127-76/h13-15,18-19,22,24-25,28,51,53,55,60-61,63-65,67-68,73,75,77-81,86-87,112H,16-17,20-21,23,26-27,29-50,52,54,56-59H2,1-12H3,(H2,97,101)(H,98,111)(H2,96,99,100)/b15-13-,18-14-,62-19-,66-51-/t61-,63?,64-,65-,67-,68+,73+,75+,77-,78+,79-,80+,81-,86-,87+,95-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate has a molecular weight of 1806.21 g/mol, XLogP of 10.28, 39 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-14,18,19,30-tetramethoxy-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]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-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]ethyl]carbamate is sourced from PubChem (CID 162473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).