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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C51H70N2O11 — CID 162982428

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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162982428) has the molecular formula C51H70N2O11 and a molecular weight of 887.12 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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162982428
• Molecular Formula: C51H70N2O11
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.50
• 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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CC1(C2CCCCC2)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCCC2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321
• InChI: InChI=1S/C51H70N2O11/c1-47-18-15-38-49-26-61-40(56)23-39(49)63-48(2,30-9-5-3-6-10-30)42(49)41(57)43(58)50(38,31-11-7-4-8-12-31)51(47)45(64-51)46(59)62-44(47)33-17-20-60-37(33)22-34(36(55)25-54)28-13-14-32-29(21-28)16-19-53-27-52-24-35(32)53/h16-17,19-20,28-32,34-36,38-39,42-45,52,54-55,58H,3-15,18,21-27H2,1-2H3
• InChIKey: JFAAEGANJQWDGO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162982428) 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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C2CCCCC2)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCCC2)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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is JFAAEGANJQWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N2O11/c1-47-18-15-38-49-26-61-40(56)23-39(49)63-48(2,30-9-5-3-6-10-30)42(49)41(57)43(58)50(38,31-11-7-4-8-12-31)51(47)45(64-51)46(59)62-44(47)33-17-20-60-37(33)22-34(36(55)25-54)28-13-14-32-29(21-28)16-19-53-27-52-24-35(32)53/h16-17,19-20,28-32,34-36,38-39,42-45,52,54-55,58H,3-15,18,21-27H2,1-2H3.

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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 887.12 g/mol, XLogP of 5.53, 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]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162982428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).