methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate

C33H56N4O4 — CID 91199940

IUPACmethyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate
SMILESCCC1C2CC3NC4C(CC(O)C4C3C)C3NC(CC4NC(CC(N2)C1C)C(C=O)C4C)C(C)C3CCC(=O)OC
InChIInChI=1S/C33H56N4O4/c1-7-19-15(2)24-12-28-22(14-38)17(4)23(35-28)11-25-16(3)20(8-9-30(40)41-6)32(36-25)21-10-29(39)31-18(5)26(37-33(21)31)13-27(19)34-24/h14-29,31-37,39H,7-13H2,1-6H3
InChIKeyCEXYSWVXEQFXHS-UHFFFAOYSA-N
MW572.84 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate

methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate (PubChem CID 91199940) has the molecular formula C33H56N4O4 and a molecular weight of 572.84 g/mol. Its IUPAC name is methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate
PubChem CID91199940
Molecular FormulaC33H56N4O4
Molecular Weight572.84 g/mol
Exact Mass572.43
IUPAC Namemethyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate
SMILESCCC1C2CC3NC4C(CC(O)C4C3C)C3NC(CC4NC(CC(N2)C1C)C(C=O)C4C)C(C)C3CCC(=O)OC
InChIInChI=1S/C33H56N4O4/c1-7-19-15(2)24-12-28-22(14-38)17(4)23(35-28)11-25-16(3)20(8-9-30(40)41-6)32(36-25)21-10-29(39)31-18(5)26(37-33(21)31)13-27(19)34-24/h14-29,31-37,39H,7-13H2,1-6H3
InChIKeyCEXYSWVXEQFXHS-UHFFFAOYSA-N
XLogP2.48
TPSA111.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.84
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate?
The IUPAC name of methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate (CID 91199940) is methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate.
What is the SMILES notation for methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate?
The canonical SMILES for methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate is CCC1C2CC3NC4C(CC(O)C4C3C)C3NC(CC4NC(CC(N2)C1C)C(C=O)C4C)C(C)C3CCC(=O)OC.
What is the InChIKey of methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate?
The InChIKey is CEXYSWVXEQFXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O4/c1-7-19-15(2)24-12-28-22(14-38)17(4)23(35-28)11-25-16(3)20(8-9-30(40)41-6)32(36-25)21-10-29(39)31-18(5)26(37-33(21)31)13-27(19)34-24/h14-29,31-37,39H,7-13H2,1-6H3.
What are the key properties of methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate?
methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate has a molecular weight of 572.84 g/mol, XLogP of 2.48, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(11-ethyl-16-formyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl)propanoate is sourced from PubChem (CID 91199940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).