(E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid

C35H36N4O5 — CID 136726634

About (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid

(E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid (PubChem CID 136726634) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid
• PubChem CID: 136726634
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(/C=C/C(=O)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C35H36N4O5/c1-7-20-16(2)25-14-29-21(8-10-31(41)42)17(3)24(37-29)13-26-18(4)22(9-11-32(43)44-6)34(38-26)23-12-30(40)33-19(5)27(39-35(23)33)15-28(20)36-25/h8,10,13-15,18,22,38,40H,7,9,11-12H2,1-6H3,(H,41,42)/b10-8+,26-13-,28-15-,29-14-,34-23-/t18-,22-/m0/s1
• InChIKey: PUXQJNOUOTZKQT-NPMDBPMUSA-N
• XLogP: 6.25
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid (CID 136726634) is (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(/C=C/C(=O)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid?

The InChIKey is PUXQJNOUOTZKQT-NPMDBPMUSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-7-20-16(2)25-14-29-21(8-10-31(41)42)17(3)24(37-29)13-26-18(4)22(9-11-32(43)44-6)34(38-26)23-12-30(40)33-19(5)27(39-35(23)33)15-28(20)36-25/h8,10,13-15,18,22,38,40H,7,9,11-12H2,1-6H3,(H,41,42)/b10-8+,26-13-,28-15-,29-14-,34-23-/t18-,22-/m0/s1.

What are the key properties of (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid?

(E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid has a molecular weight of 592.70 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]prop-2-enoic acid is sourced from PubChem (CID 136726634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).