[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C85H129N9O22 — CID 174099737

About [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174099737) has the molecular formula C85H129N9O22 and a molecular weight of 1629.01 g/mol. Its IUPAC name is [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 174099737
• Molecular Formula: C85H129N9O22
• Molecular Weight: 1629.01 g/mol
• Exact Mass: 1627.93
• IUPAC Name: [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C85H129N9O22/c1-58-16-9-8-10-17-60(3)72(104-6)56-68-18-15-31-85(103,116-68)79(99)82(100)93-34-13-11-19-71(93)83(101)114-66(25-20-59(2)53-62(5)77(98)78(105-7)76(97)61(4)52-58)26-21-63-22-27-67(28-23-63)115-84(102)88-33-37-107-39-41-109-43-45-111-47-49-113-51-50-112-48-46-110-44-42-108-40-38-106-36-30-73(96)87-32-12-14-35-94-81-74(80(86)89-57-90-81)75(92-94)70-55-64-54-65(95)24-29-69(64)91-70/h8-10,16-17,24,29,53-55,57-59,61,63,66-68,71-72,77-78,91,95,98,103H,11-15,18-23,25-28,30-52,56H2,1-7H3,(H,87,96)(H,88,102)(H2,86,89,90)/b10-8?,16-9-,60-17?,62-53-/t58-,59+,61-,63?,66+,67?,68+,71+,72+,77-,78+,85-/m1/s1
• InChIKey: NOGQMDWCSDDNTJ-GRTGBCEPSA-N
• XLogP: 9.31
• TPSA: 395.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.01
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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 [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 174099737) is [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NOGQMDWCSDDNTJ-GRTGBCEPSA-N. The full InChI is InChI=1S/C85H129N9O22/c1-58-16-9-8-10-17-60(3)72(104-6)56-68-18-15-31-85(103,116-68)79(99)82(100)93-34-13-11-19-71(93)83(101)114-66(25-20-59(2)53-62(5)77(98)78(105-7)76(97)61(4)52-58)26-21-63-22-27-67(28-23-63)115-84(102)88-33-37-107-39-41-109-43-45-111-47-49-113-51-50-112-48-46-110-44-42-108-40-38-106-36-30-73(96)87-32-12-14-35-94-81-74(80(86)89-57-90-81)75(92-94)70-55-64-54-65(95)24-29-69(64)91-70/h8-10,16-17,24,29,53-55,57-59,61,63,66-68,71-72,77-78,91,95,98,103H,11-15,18-23,25-28,30-52,56H2,1-7H3,(H,87,96)(H,88,102)(H2,86,89,90)/b10-8?,16-9-,60-17?,62-53-/t58-,59+,61-,63?,66+,67?,68+,71+,72+,77-,78+,85-/m1/s1.

What are the key properties of [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1629.01 g/mol, XLogP of 9.31, 39 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1R,9S,12R,15S,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174099737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).