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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C62H84N2O12 — CID 163041181

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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 163041181) has the molecular formula C62H84N2O12 and a molecular weight of 1049.36 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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: 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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 163041181
• Molecular Formula: C62H84N2O12
• Molecular Weight: 1049.36 g/mol
• Exact Mass: 1048.60
• IUPAC Name: 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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC(C)CCC1(C)OC2C3(CCC(CO)C3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321
• InChI: InChI=1S/C62H84N2O12/c1-35(2)15-21-58(4)50-49(68)51(69)61(41-12-8-11-37(26-41)25-36-9-6-5-7-10-36)48(60(50)33-73-56(71)59(55(60)76-58)22-16-38(29-59)31-65)17-20-57(3)52(74-54(70)53-62(57,61)75-53)43-19-24-72-47(43)28-44(46(67)32-66)39-13-14-42-40(27-39)18-23-64-34-63-30-45(42)64/h5-7,9-10,18-19,23-24,35,37-42,44-46,48,50-53,55,63,65-67,69H,8,11-17,20-22,25-34H2,1-4H3
• InChIKey: NQNJWEGGOJYEJI-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 200.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.36
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 163041181) 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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC(C)CCC1(C)OC2C3(CCC(CO)C3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321.

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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is NQNJWEGGOJYEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84N2O12/c1-35(2)15-21-58(4)50-49(68)51(69)61(41-12-8-11-37(26-41)25-36-9-6-5-7-10-36)48(60(50)33-73-56(71)59(55(60)76-58)22-16-38(29-59)31-65)17-20-57(3)52(74-54(70)53-62(57,61)75-53)43-19-24-72-47(43)28-44(46(67)32-66)39-13-14-42-40(27-39)18-23-64-34-63-30-45(42)64/h5-7,9-10,18-19,23-24,35,37-42,44-46,48,50-53,55,63,65-67,69H,8,11-17,20-22,25-34H2,1-4H3.

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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 1049.36 g/mol, XLogP of 7.25, 13 rotatable bonds, 5 hydrogen bond donors, and 14 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]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 163041181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).