(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

C99H139N17O19 — CID 167614993

About (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (PubChem CID 167614993) has the molecular formula C99H139N17O19 and a molecular weight of 1871.30 g/mol. Its IUPAC name is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• PubChem CID: 167614993
• Molecular Formula: C99H139N17O19
• Molecular Weight: 1871.30 g/mol
• Exact Mass: 1870.04
• IUPAC Name: (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• 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]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)CCc2cnc(N3CCN(C(=O)CCOCCN4CCN(C(=O)CN(C)CC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)CC4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C99H139N17O19/c1-61-17-13-12-14-18-62(2)81(128-9)51-75-27-20-67(7)99(127,135-75)92(124)95(125)115-32-16-15-19-77(115)96(126)133-82(64(4)47-68-23-28-78(118)83(49-68)129-10)52-79(119)63(3)46-66(6)90(123)91(130-11)88(65(5)45-61)108-132-59-74(117)26-22-70-53-102-98(103-54-70)113-40-38-111(39-41-113)84(120)31-43-131-44-42-110-34-36-112(37-35-110)85(121)57-109(8)58-86(122)114-33-30-71-48-69(21-24-73(71)56-114)55-116-94-87(93(100)104-60-105-94)89(107-116)72-25-29-80-76(50-72)106-97(101)134-80/h12-14,17-18,21,24-25,29,46,48,50,53-54,60-61,63-65,67-68,75,77-79,81-83,90-91,118-119,123,127H,15-16,19-20,22-23,26-28,30-45,47,49,51-52,55-59H2,1-11H3,(H2,101,106)(H2,100,104,105)/b14-12-,17-13-,62-18-,66-46-,108-88?/t61-,63-,64-,65-,67-,68+,75+,77+,78?,79-,81+,82+,83-,90-,91+,99-/m1/s1
• InChIKey: LPQJVJOUDHJPCU-YYMBPCNOSA-N
• XLogP: 7.64
• TPSA: 447.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.30
LogP ≤ 5	7.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The IUPAC name of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (CID 167614993) is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

What is the SMILES notation for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The canonical SMILES for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione 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]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)CCc2cnc(N3CCN(C(=O)CCOCCN4CCN(C(=O)CN(C)CC(=O)N5CCc6cc(Cn7nc(-c8ccc9oc(N)nc9c8)c8c(N)ncnc87)ccc6C5)CC4)CC3)nc2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The InChIKey is LPQJVJOUDHJPCU-YYMBPCNOSA-N. The full InChI is InChI=1S/C99H139N17O19/c1-61-17-13-12-14-18-62(2)81(128-9)51-75-27-20-67(7)99(127,135-75)92(124)95(125)115-32-16-15-19-77(115)96(126)133-82(64(4)47-68-23-28-78(118)83(49-68)129-10)52-79(119)63(3)46-66(6)90(123)91(130-11)88(65(5)45-61)108-132-59-74(117)26-22-70-53-102-98(103-54-70)113-40-38-111(39-41-113)84(120)31-43-131-44-42-110-34-36-112(37-35-110)85(121)57-109(8)58-86(122)114-33-30-71-48-69(21-24-73(71)56-114)55-116-94-87(93(100)104-60-105-94)89(107-116)72-25-29-80-76(50-72)106-97(101)134-80/h12-14,17-18,21,24-25,29,46,48,50,53-54,60-61,63-65,67-68,75,77-79,81-83,90-91,118-119,123,127H,15-16,19-20,22-23,26-28,30-45,47,49,51-52,55-59H2,1-11H3,(H2,101,106)(H2,100,104,105)/b14-12-,17-13-,62-18-,66-46-,108-88?/t61-,63-,64-,65-,67-,68+,75+,77+,78?,79-,81+,82+,83-,90-,91+,99-/m1/s1.

What are the key properties of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione has a molecular weight of 1871.30 g/mol, XLogP of 7.64, 26 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[4-[2-[4-[3-[2-[4-[2-[[2-[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]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-oxobutoxy]imino-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is sourced from PubChem (CID 167614993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).