13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C47H62N2O9 — CID 162941082

IUPAC13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CCCCCCC3CNCN3)OC(=O)C3OC321
InChIInChI=1S/C47H62N2O9/c1-43(2)38-37(51)39(52)46(30-15-11-14-29(23-30)22-28-12-7-6-8-13-28)34(45(38)26-55-36(50)24-35(45)57-43)18-20-44(3)40(56-42(53)41-47(44,46)58-41)32-19-21-54-33(32)17-10-5-4-9-16-31-25-48-27-49-31/h6-8,12-13,19,21,29-31,34-35,38-41,48-49,52H,4-5,9-11,14-18,20,22-27H2,1-3H3
InChIKeyWGOALHKSKGOFHW-UHFFFAOYSA-N
MW799.02 g/mol
LogP6.15
Rot. Bonds11

About 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162941082) has the molecular formula C47H62N2O9 and a molecular weight of 799.02 g/mol. Its IUPAC name is 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162941082
Molecular FormulaC47H62N2O9
Molecular Weight799.02 g/mol
Exact Mass798.45
IUPAC Name13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CCCCCCC3CNCN3)OC(=O)C3OC321
InChIInChI=1S/C47H62N2O9/c1-43(2)38-37(51)39(52)46(30-15-11-14-29(23-30)22-28-12-7-6-8-13-28)34(45(38)26-55-36(50)24-35(45)57-43)18-20-44(3)40(56-42(53)41-47(44,46)58-41)32-19-21-54-33(32)17-10-5-4-9-16-31-25-48-27-49-31/h6-8,12-13,19,21,29-31,34-35,38-41,48-49,52H,4-5,9-11,14-18,20,22-27H2,1-3H3
InChIKeyWGOALHKSKGOFHW-UHFFFAOYSA-N
XLogP6.15
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-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 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162941082) is 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-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 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-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 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CCCCCCC3CNCN3)OC(=O)C3OC321.
What is the InChIKey of 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is WGOALHKSKGOFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N2O9/c1-43(2)38-37(51)39(52)46(30-15-11-14-29(23-30)22-28-12-7-6-8-13-28)34(45(38)26-55-36(50)24-35(45)57-43)18-20-44(3)40(56-42(53)41-47(44,46)58-41)32-19-21-54-33(32)17-10-5-4-9-16-31-25-48-27-49-31/h6-8,12-13,19,21,29-31,34-35,38-41,48-49,52H,4-5,9-11,14-18,20,22-27H2,1-3H3.
What are the key properties of 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-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 799.02 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-benzylcyclohexyl)-12-hydroxy-19-[2-(6-imidazolidin-4-ylhexyl)furan-3-yl]-9,9,20-trimethyl-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 162941082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).