methyl (E)-2-cyano-3-[(21R,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-enoate

C37H37N5O5 — CID 136880785

About methyl (E)-2-cyano-3-[(21R,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-enoate

methyl (E)-2-cyano-3-[(21R,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-enoate (PubChem CID 136880785) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[(21R,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-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-cyano-3-[(21R,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-enoate
• PubChem CID: 136880785
• Molecular Formula: C37H37N5O5
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.28
• IUPAC Name: methyl (E)-2-cyano-3-[(21R,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-enoate
• 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#N)C(=O)OC)=C5C)[C@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C37H37N5O5/c1-8-22-17(2)27-14-31-24(11-21(16-38)37(45)47-7)19(4)26(40-31)13-28-18(3)23(9-10-33(44)46-6)35(41-28)25-12-32(43)34-20(5)29(42-36(25)34)15-30(22)39-27/h11,13-15,18,23,41,43H,8-10,12H2,1-7H3/b21-11+,28-13-,30-15-,31-14-,35-25-/t18-,23+/m1/s1
• InChIKey: ZYUJSYSTSMCPCO-QDSILYHWSA-N
• XLogP: 6.23
• TPSA: 145.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[(21R,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-enoate?

The IUPAC name of methyl (E)-2-cyano-3-[(21R,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-enoate (CID 136880785) is methyl (E)-2-cyano-3-[(21R,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-enoate.

What is the SMILES notation for methyl (E)-2-cyano-3-[(21R,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-enoate?

The canonical SMILES for methyl (E)-2-cyano-3-[(21R,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-enoate 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#N)C(=O)OC)=C5C)[C@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl (E)-2-cyano-3-[(21R,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-enoate?

The InChIKey is ZYUJSYSTSMCPCO-QDSILYHWSA-N. The full InChI is InChI=1S/C37H37N5O5/c1-8-22-17(2)27-14-31-24(11-21(16-38)37(45)47-7)19(4)26(40-31)13-28-18(3)23(9-10-33(44)46-6)35(41-28)25-12-32(43)34-20(5)29(42-36(25)34)15-30(22)39-27/h11,13-15,18,23,41,43H,8-10,12H2,1-7H3/b21-11+,28-13-,30-15-,31-14-,35-25-/t18-,23+/m1/s1.

What are the key properties of methyl (E)-2-cyano-3-[(21R,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-enoate?

methyl (E)-2-cyano-3-[(21R,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-enoate has a molecular weight of 631.73 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-cyano-3-[(21R,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-enoate is sourced from PubChem (CID 136880785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).