methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate

C37H38N4O7 — CID 163152793

About methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate

methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate (PubChem CID 163152793) has the molecular formula C37H38N4O7 and a molecular weight of 650.73 g/mol. Its IUPAC name is methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate
• PubChem CID: 163152793
• Molecular Formula: C37H38N4O7
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.27
• IUPAC Name: methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C)=C6CC)C(C)=C5C(=O)OC4(OC)C(=O)OC)C(CCC(=O)OC)C3C
• InChI: InChI=1S/C37H38N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)45-7)33(40-26)32-34-31(35(43)48-37(32,47-9)36(44)46-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23H,1,11-13H2,2-9H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33-32+
• InChIKey: NZLWCIPYGCKCRX-BVTZRVMXSA-N
• XLogP: 5.55
• TPSA: 137.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate?

The IUPAC name of methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate (CID 163152793) is methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate.

What is the SMILES notation for methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate?

The canonical SMILES for methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate is C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C)=C6CC)C(C)=C5C(=O)OC4(OC)C(=O)OC)C(CCC(=O)OC)C3C.

What is the InChIKey of methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate?

The InChIKey is NZLWCIPYGCKCRX-BVTZRVMXSA-N. The full InChI is InChI=1S/C37H38N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)45-7)33(40-26)32-34-31(35(43)48-37(32,47-9)36(44)46-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23H,1,11-13H2,2-9H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33-32+.

What are the key properties of methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate?

methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate has a molecular weight of 650.73 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-ethenyl-12-ethyl-3-methoxy-23-(3-methoxy-3-oxopropyl)-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaene-3-carboxylate is sourced from PubChem (CID 163152793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).