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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione

C87H102N2O11 — CID 163101646

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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione
SMILESCC12CC3CC45C6CC7=CC8C9%10CCC%11CCCC%11C9CC=C9CCC(CC9%10)C89OC78C7(COC(=O)C84C=CC(C6)C54CCCC4)C9C(=O)C(O)C4(C5CC(Cc6ccccc6)CCC5C#CCC1(c1ccoc1CC(C(O)CO)C1CCC5C(C=CN6CNCC56)C1)OC(=O)C1OC142)C37
InChIInChI=1S/C87H102N2O11/c1-77-41-54-42-82-57-36-55(78(82)26-5-6-27-78)23-30-81(82)76(95)97-45-80-71(54)84(73(93)70(92)72(80)85-56-19-16-51-18-21-62-59-13-7-11-49(59)22-29-79(62,64(51)38-56)69(85)39-58(37-57)86(80,81)100-85)65-34-48(33-47-9-3-2-4-10-47)14-15-50(65)12-8-28-83(77,99-75(94)74-87(77,84)98-74)63-25-32-96-68(63)40-61(67(91)44-90)52-17-20-60-53(35-52)24-31-89-46-88-43-66(60)89/h2-4,9-10,18,23-25,30-32,39,48-50,52-57,59-62,64-67,69,71-74,88,90-91,93H,5-7,11,13-17,19-22,26-29,33-38,40-46H2,1H3
InChIKeyKDIVYSPODGOBPW-UHFFFAOYSA-N
MW1351.78 g/mol
LogP12.07
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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione (PubChem CID 163101646) has the molecular formula C87H102N2O11 and a molecular weight of 1351.78 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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione
PubChem CID163101646
Molecular FormulaC87H102N2O11
Molecular Weight1351.78 g/mol
Exact Mass1350.75
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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione
SMILESCC12CC3CC45C6CC7=CC8C9%10CCC%11CCCC%11C9CC=C9CCC(CC9%10)C89OC78C7(COC(=O)C84C=CC(C6)C54CCCC4)C9C(=O)C(O)C4(C5CC(Cc6ccccc6)CCC5C#CCC1(c1ccoc1CC(C(O)CO)C1CCC5C(C=CN6CNCC56)C1)OC(=O)C1OC142)C37
InChIInChI=1S/C87H102N2O11/c1-77-41-54-42-82-57-36-55(78(82)26-5-6-27-78)23-30-81(82)76(95)97-45-80-71(54)84(73(93)70(92)72(80)85-56-19-16-51-18-21-62-59-13-7-11-49(59)22-29-79(62,64(51)38-56)69(85)39-58(37-57)86(80,81)100-85)65-34-48(33-47-9-3-2-4-10-47)14-15-50(65)12-8-28-83(77,99-75(94)74-87(77,84)98-74)63-25-32-96-68(63)40-61(67(91)44-90)52-17-20-60-53(35-52)24-31-89-46-88-43-66(60)89/h2-4,9-10,18,23-25,30-32,39,48-50,52-57,59-62,64-67,69,71-74,88,90-91,93H,5-7,11,13-17,19-22,26-29,33-38,40-46H2,1H3
InChIKeyKDIVYSPODGOBPW-UHFFFAOYSA-N
XLogP12.07
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.78
LogP ≤ 512.07
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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione (CID 163101646) 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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione is CC12CC3CC45C6CC7=CC8C9%10CCC%11CCCC%11C9CC=C9CCC(CC9%10)C89OC78C7(COC(=O)C84C=CC(C6)C54CCCC4)C9C(=O)C(O)C4(C5CC(Cc6ccccc6)CCC5C#CCC1(c1ccoc1CC(C(O)CO)C1CCC5C(C=CN6CNCC56)C1)OC(=O)C1OC142)C37.
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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione?
The InChIKey is KDIVYSPODGOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H102N2O11/c1-77-41-54-42-82-57-36-55(78(82)26-5-6-27-78)23-30-81(82)76(95)97-45-80-71(54)84(73(93)70(92)72(80)85-56-19-16-51-18-21-62-59-13-7-11-49(59)22-29-79(62,64(51)38-56)69(85)39-58(37-57)86(80,81)100-85)65-34-48(33-47-9-3-2-4-10-47)14-15-50(65)12-8-28-83(77,99-75(94)74-87(77,84)98-74)63-25-32-96-68(63)40-61(67(91)44-90)52-17-20-60-53(35-52)24-31-89-46-88-43-66(60)89/h2-4,9-10,18,23-25,30-32,39,48-50,52-57,59-62,64-67,69,71-74,88,90-91,93H,5-7,11,13-17,19-22,26-29,33-38,40-46H2,1H3.
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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione has a molecular weight of 1351.78 g/mol, XLogP of 12.07, 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-methylspiro[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-35,48,56-trien-16-yne-30,1'-cyclopentane]-2,7,21-trione is sourced from PubChem (CID 163101646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).