19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione

C83H92N2O11 — CID 162839106

IUPAC19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione
SMILESCC12CC3CC45CC6C=CC47C(=O)OCC48C(C(=O)C(O)C9(C%10CC(Cc%11ccccc%11)CCC%10C#CCC1(c1ccoc1CC(C(O)CO)C1CCC%10C(C=CN%11CNCC%10%11)C1)OC(=O)C1OC192)C34)C12OC87C(=CC1C13C=CC4CCCC4C1CC=C1C=CC2CC13)CC5C6
InChIInChI=1S/C83H92N2O11/c1-74-38-52-39-75-37-46-20-26-78(75)73(91)93-42-77-68(52)80(70(89)67(88)69(77)81-53-17-14-49-16-19-59-56-11-5-9-47(56)21-25-76(59,61(49)34-53)66(81)35-55(33-54(75)30-46)82(77,78)96-81)62-31-45(29-44-7-3-2-4-8-44)12-13-48(62)10-6-24-79(74,95-72(90)71-83(74,80)94-71)60-23-28-92-65(60)36-58(64(87)41-86)50-15-18-57-51(32-50)22-27-85-43-84-40-63(57)85/h2-4,7-8,14,16-17,20-23,25-28,35,45-48,50-54,56-59,61-64,66,68-71,84,86-87,89H,5,9,11-13,15,18-19,24,29-34,36-43H2,1H3
InChIKeyOEMZHRPIBDZSQI-UHFFFAOYSA-N
MW1293.65 g/mol
LogP10.45
Rot. Bonds8

About 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione

19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione (PubChem CID 162839106) has the molecular formula C83H92N2O11 and a molecular weight of 1293.65 g/mol. Its IUPAC name is 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione.

Molecular Properties

Compound Name19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione
PubChem CID162839106
Molecular FormulaC83H92N2O11
Molecular Weight1293.65 g/mol
Exact Mass1292.67
IUPAC Name19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione
SMILESCC12CC3CC45CC6C=CC47C(=O)OCC48C(C(=O)C(O)C9(C%10CC(Cc%11ccccc%11)CCC%10C#CCC1(c1ccoc1CC(C(O)CO)C1CCC%10C(C=CN%11CNCC%10%11)C1)OC(=O)C1OC192)C34)C12OC87C(=CC1C13C=CC4CCCC4C1CC=C1C=CC2CC13)CC5C6
InChIInChI=1S/C83H92N2O11/c1-74-38-52-39-75-37-46-20-26-78(75)73(91)93-42-77-68(52)80(70(89)67(88)69(77)81-53-17-14-49-16-19-59-56-11-5-9-47(56)21-25-76(59,61(49)34-53)66(81)35-55(33-54(75)30-46)82(77,78)96-81)62-31-45(29-44-7-3-2-4-8-44)12-13-48(62)10-6-24-79(74,95-72(90)71-83(74,80)94-71)60-23-28-92-65(60)36-58(64(87)41-86)50-15-18-57-51(32-50)22-27-85-43-84-40-63(57)85/h2-4,7-8,14,16-17,20-23,25-28,35,45-48,50-54,56-59,61-64,66,68-71,84,86-87,89H,5,9,11-13,15,18-19,24,29-34,36-43H2,1H3
InChIKeyOEMZHRPIBDZSQI-UHFFFAOYSA-N
XLogP10.45
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.65
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione?
The IUPAC name of 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione (CID 162839106) is 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione.
What is the SMILES notation for 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione?
The canonical SMILES for 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione is CC12CC3CC45CC6C=CC47C(=O)OCC48C(C(=O)C(O)C9(C%10CC(Cc%11ccccc%11)CCC%10C#CCC1(c1ccoc1CC(C(O)CO)C1CCC%10C(C=CN%11CNCC%10%11)C1)OC(=O)C1OC192)C34)C12OC87C(=CC1C13C=CC4CCCC4C1CC=C1C=CC2CC13)CC5C6.
What is the InChIKey of 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione?
The InChIKey is OEMZHRPIBDZSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H92N2O11/c1-74-38-52-39-75-37-46-20-26-78(75)73(91)93-42-77-68(52)80(70(89)67(88)69(77)81-53-17-14-49-16-19-59-56-11-5-9-47(56)21-25-76(59,61(49)34-53)66(81)35-55(33-54(75)30-46)82(77,78)96-81)62-31-45(29-44-7-3-2-4-8-44)12-13-48(62)10-6-24-79(74,95-72(90)71-83(74,80)94-71)60-23-28-92-65(60)36-58(64(87)41-86)50-15-18-57-51(32-50)22-27-85-43-84-40-63(57)85/h2-4,7-8,14,16-17,20-23,25-28,35,45-48,50-54,56-59,61-64,66,68-71,84,86-87,89H,5,9,11-13,15,18-19,24,29-34,36-43H2,1H3.
What are the key properties of 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione?
19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione has a molecular weight of 1293.65 g/mol, XLogP of 10.45, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-12-benzyl-8-hydroxy-25-methyl-3,20,23,54-tetraoxaoctadecacyclo[29.24.2.249,52.15,9.01,29.05,55.06,53.09,24.010,15.019,25.022,24.029,33.035,55.037,53.038,46.038,50.041,45.027,60]hexaconta-35,39,48,56,58-pentaen-16-yne-2,7,21-trione is sourced from PubChem (CID 162839106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).