3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid

C32H32N4O3 — CID 144647482

IUPAC3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)CC5CCC(=O)O)C4=N3)C(CC)=C1C
InChIInChI=1S/C32H32N4O3/c1-6-20-15(3)23-11-19-10-18(8-9-29(38)39)31(33-19)22-12-28(37)30-17(5)25(36-32(22)30)14-27-21(7-2)16(4)24(35-27)13-26(20)34-23/h6,11,13-14,18,33,37H,1,7-10,12H2,2-5H3,(H,38,39)/b19-11-,26-13-,27-14-,31-22-
InChIKeyYHEAXWBNVSXUTD-OUSYIADSSA-N
MW520.63 g/mol
LogP6.46
Rot. Bonds5

About 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid

3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid (PubChem CID 144647482) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid.

Molecular Properties

Compound Name3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid
PubChem CID144647482
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)CC5CCC(=O)O)C4=N3)C(CC)=C1C
InChIInChI=1S/C32H32N4O3/c1-6-20-15(3)23-11-19-10-18(8-9-29(38)39)31(33-19)22-12-28(37)30-17(5)25(36-32(22)30)14-27-21(7-2)16(4)24(35-27)13-26(20)34-23/h6,11,13-14,18,33,37H,1,7-10,12H2,2-5H3,(H,38,39)/b19-11-,26-13-,27-14-,31-22-
InChIKeyYHEAXWBNVSXUTD-OUSYIADSSA-N
XLogP6.46
TPSA106.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-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-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid?
The IUPAC name of 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid (CID 144647482) is 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid.
What is the SMILES notation for 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid?
The canonical SMILES for 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)CC5CCC(=O)O)C4=N3)C(CC)=C1C.
What is the InChIKey of 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid?
The InChIKey is YHEAXWBNVSXUTD-OUSYIADSSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-6-20-15(3)23-11-19-10-18(8-9-29(38)39)31(33-19)22-12-28(37)30-17(5)25(36-32(22)30)14-27-21(7-2)16(4)24(35-27)13-26(20)34-23/h6,11,13-14,18,33,37H,1,7-10,12H2,2-5H3,(H,38,39)/b19-11-,26-13-,27-14-,31-22-.
What are the key properties of 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid?
3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoic acid is sourced from PubChem (CID 144647482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).