3-(16-ethenyl-11-ethyl-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)propanoic acid

C33H56N4O3 — CID 91144865

IUPAC3-(16-ethenyl-11-ethyl-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)propanoic acid
SMILESC=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)C(C)C4CCC(=O)O)C(CC)C3C
InChIInChI=1S/C33H56N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,15-29,31-38H,1,8-14H2,2-6H3,(H,39,40)
InChIKeyUCHYSUYJYVYEPI-UHFFFAOYSA-N
MW556.84 g/mol
LogP3.38
Rot. Bonds5

About 3-(16-ethenyl-11-ethyl-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)propanoic acid

3-(16-ethenyl-11-ethyl-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)propanoic acid (PubChem CID 91144865) has the molecular formula C33H56N4O3 and a molecular weight of 556.84 g/mol. Its IUPAC name is 3-(16-ethenyl-11-ethyl-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)propanoic acid.

Molecular Properties

Compound Name3-(16-ethenyl-11-ethyl-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)propanoic acid
PubChem CID91144865
Molecular FormulaC33H56N4O3
Molecular Weight556.84 g/mol
Exact Mass556.44
IUPAC Name3-(16-ethenyl-11-ethyl-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)propanoic acid
SMILESC=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)C(C)C4CCC(=O)O)C(CC)C3C
InChIInChI=1S/C33H56N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,15-29,31-38H,1,8-14H2,2-6H3,(H,39,40)
InChIKeyUCHYSUYJYVYEPI-UHFFFAOYSA-N
XLogP3.38
TPSA105.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(16-ethenyl-11-ethyl-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)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(16-ethenyl-11-ethyl-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)propanoic acid?
The IUPAC name of 3-(16-ethenyl-11-ethyl-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)propanoic acid (CID 91144865) is 3-(16-ethenyl-11-ethyl-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)propanoic acid.
What is the SMILES notation for 3-(16-ethenyl-11-ethyl-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)propanoic acid?
The canonical SMILES for 3-(16-ethenyl-11-ethyl-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)propanoic acid is C=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)C(C)C4CCC(=O)O)C(CC)C3C.
What is the InChIKey of 3-(16-ethenyl-11-ethyl-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)propanoic acid?
The InChIKey is UCHYSUYJYVYEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,15-29,31-38H,1,8-14H2,2-6H3,(H,39,40).
What are the key properties of 3-(16-ethenyl-11-ethyl-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)propanoic acid?
3-(16-ethenyl-11-ethyl-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)propanoic acid has a molecular weight of 556.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-ethenyl-11-ethyl-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)propanoic acid is sourced from PubChem (CID 91144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).