10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione

C74H90N2O11 — CID 162823627

About 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione

10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione (PubChem CID 162823627) has the molecular formula C74H90N2O11 and a molecular weight of 1183.54 g/mol. Its IUPAC name is 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione.

Molecular Properties

• Compound Name: 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione
• PubChem CID: 162823627
• Molecular Formula: C74H90N2O11
• Molecular Weight: 1183.54 g/mol
• Exact Mass: 1182.65
• IUPAC Name: 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione
• SMILES: CC12CC=C3CC4CC5C=CC67C(=O)OCC8(C1C(=O)C(O)C1(C9CCCC(Cc%10ccccc%10)C9)C8C(CC8(C)C(c9ccoc9CC(C(O)CO)C9CCC%10C(C=CN%11CNCC%10%11)C9)OC(=O)C9OC981)C1CCC8C9(CCCC9)CCC58C416)C37O2
• InChI: InChI=1S/C74H90N2O11/c1-65-35-51-52-15-16-56-67(21-6-7-22-67)25-26-68(56)44-18-24-70-64(82)84-38-69-58(51)71(45-12-8-11-41(30-45)29-40-9-4-3-5-10-40,60(80)57(79)59(69)66(2)23-17-46(73(69,70)87-66)33-47(32-44)72(52,68)70)74(65)62(86-74)63(81)85-61(65)49-20-28-83-55(49)34-50(54(78)37-77)42-13-14-48-43(31-42)19-27-76-39-75-36-53(48)76/h3-5,9-10,17-20,24,27-28,41-45,47-48,50-54,56,58-62,75,77-78,80H,6-8,11-16,21-23,25-26,29-39H2,1-2H3
• InChIKey: KZCSOZDMDJSESY-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.54
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?

The IUPAC name of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione (CID 162823627) is 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione.

What is the SMILES notation for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?

The canonical SMILES for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione is CC12CC=C3CC4CC5C=CC67C(=O)OCC8(C1C(=O)C(O)C1(C9CCCC(Cc%10ccccc%10)C9)C8C(CC8(C)C(c9ccoc9CC(C(O)CO)C9CCC%10C(C=CN%11CNCC%10%11)C9)OC(=O)C9OC981)C1CCC8C9(CCCC9)CCC58C416)C37O2.

What is the InChIKey of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?

The InChIKey is KZCSOZDMDJSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90N2O11/c1-65-35-51-52-15-16-56-67(21-6-7-22-67)25-26-68(56)44-18-24-70-64(82)84-38-69-58(51)71(45-12-8-11-41(30-45)29-40-9-4-3-5-10-40,60(80)57(79)59(69)66(2)23-17-46(73(69,70)87-66)33-47(32-44)72(52,68)70)74(65)62(86-74)63(81)85-61(65)49-20-28-83-55(49)34-50(54(78)37-77)42-13-14-48-43(31-42)19-27-76-39-75-36-53(48)76/h3-5,9-10,17-20,24,27-28,41-45,47-48,50-54,56,58-62,75,77-78,80H,6-8,11-16,21-23,25-26,29-39H2,1-2H3.

What are the key properties of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione?

10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione has a molecular weight of 1183.54 g/mol, XLogP of 9.92, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20-dimethylspiro[3,11,14,39-tetraoxatridecacyclo[18.17.2.125,35.01,26.05,19.05,38.06,16.07,27.09,15.013,15.023,38.026,34.030,34]tetraconta-22,36-diene-31,1'-cyclopentane]-2,12,18-trione is sourced from PubChem (CID 162823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).