[(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C90H136N12O21 — CID 174076857

About [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 174076857) has the molecular formula C90H136N12O21 and a molecular weight of 1722.14 g/mol. Its IUPAC name is [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 174076857
• Molecular Formula: C90H136N12O21
• Molecular Weight: 1722.14 g/mol
• Exact Mass: 1720.99
• IUPAC Name: [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CC/C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)CC(C)C)[C@H](N)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OC
• InChI: InChI=1S/C90H136N12O21/c1-12-13-14-17-58(4)73(112-9)50-69-23-19-62(8)90(111,123-69)84(108)88(109)101-30-16-15-18-71(101)89(110)122-75(70(91)47-63-21-24-72(103)76(48-63)114-11)51-74(113-10)59(5)45-61(7)82(106)83(107)80(60(6)44-57(2)3)99-121-55-77(104)93-29-33-116-35-37-118-39-41-120-43-42-119-40-38-117-36-34-115-32-27-78(105)100-31-26-65-46-64(20-22-67(65)54-100)53-102-87-79(85(92)96-56-97-87)81(98-102)68-49-66-25-28-94-86(66)95-52-68/h13-14,17,20,22,25,28,45-46,49,52,56-57,59-60,62-63,69-76,82-83,103,106-107,111H,12,15-16,18-19,21,23-24,26-27,29-44,47-48,50-51,53-55,91H2,1-11H3,(H,93,104)(H,94,95)(H2,92,96,97)/b14-13+,58-17+,61-45+,99-80?/t59-,60-,62-,63+,69+,70-,71+,72-,73+,74-,75+,76-,82-,83+,90-/m1/s1
• InChIKey: LUZQTCDIMLRDIR-WYBYWVFJSA-N
• XLogP: 7.83
• TPSA: 432.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.14
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 174076857) is [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is CC/C=C/C=C(\C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)CC(C)C)[C@H](N)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OC.

What is the InChIKey of [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is LUZQTCDIMLRDIR-WYBYWVFJSA-N. The full InChI is InChI=1S/C90H136N12O21/c1-12-13-14-17-58(4)73(112-9)50-69-23-19-62(8)90(111,123-69)84(108)88(109)101-30-16-15-18-71(101)89(110)122-75(70(91)47-63-21-24-72(103)76(48-63)114-11)51-74(113-10)59(5)45-61(7)82(106)83(107)80(60(6)44-57(2)3)99-121-55-77(104)93-29-33-116-35-37-118-39-41-120-43-42-119-40-38-117-36-34-115-32-27-78(105)100-31-26-65-46-64(20-22-67(65)54-100)53-102-87-79(85(92)96-56-97-87)81(98-102)68-49-66-25-28-94-86(66)95-52-68/h13-14,17,20,22,25,28,45-46,49,52,56-57,59-60,62-63,69-76,82-83,103,106-107,111H,12,15-16,18-19,21,23-24,26-27,29-44,47-48,50-51,53-55,91H2,1-11H3,(H,93,104)(H,94,95)(H2,92,96,97)/b14-13+,58-17+,61-45+,99-80?/t59-,60-,62-,63+,69+,70-,71+,72-,73+,74-,75+,76-,82-,83+,90-/m1/s1.

What are the key properties of [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1722.14 g/mol, XLogP of 7.83, 52 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,3S,5R,6R,9R,10S,12R)-2-amino-11-[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]ethylamino]-2-oxoethoxy]imino-9,10-dihydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-5-methoxy-6,8,12,14-tetramethylpentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 174076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).