19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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

C47H64N2O9 — CID 163101213

About 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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 163101213) has the molecular formula C47H64N2O9 and a molecular weight of 801.03 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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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: 163101213
• Molecular Formula: C47H64N2O9
• Molecular Weight: 801.03 g/mol
• Exact Mass: 800.46
• IUPAC Name: 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CCC3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321
• InChI: InChI=1S/C47H64N2O9/c1-26(2)12-19-43(4)35-34(50)36(51)44(5)33(46(35)24-55-41(53)45(40(46)58-43)16-6-7-17-45)13-18-42(3)37(56-39(52)38-47(42,44)57-38)30-15-21-54-32(30)11-9-27-8-10-29-28(22-27)14-20-49-25-48-23-31(29)49/h14-15,20-21,26-29,31,33,35-38,40,48,51H,6-13,16-19,22-25H2,1-5H3
• InChIKey: KPHGJJPJOVHSNX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.03
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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 163101213) is 19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CCC3CCC4C(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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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 KPHGJJPJOVHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N2O9/c1-26(2)12-19-43(4)35-34(50)36(51)44(5)33(46(35)24-55-41(53)45(40(46)58-43)16-6-7-17-45)13-18-42(3)37(56-39(52)38-47(42,44)57-38)30-15-21-54-32(30)11-9-27-8-10-29-28(22-27)14-20-49-25-48-23-31(29)49/h14-15,20-21,26-29,31,33,35-38,40,48,51H,6-13,16-19,22-25H2,1-5H3.

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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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 801.03 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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)ethyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-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 163101213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).