methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate

C40H44N4O5 — CID 136631237

About methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate

methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate (PubChem CID 136631237) has the molecular formula C40H44N4O5 and a molecular weight of 660.82 g/mol. Its IUPAC name is methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate
• PubChem CID: 136631237
• Molecular Formula: C40H44N4O5
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.33
• IUPAC Name: methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate
• SMILES: C=CC1=C(C)/C(C)=C/C2=N/C(=C3\C4=NC(=C(C)C4=C(O)C3C(=O)OC)/C=C3\N=C(/C=C/1N)C(C)=C3CC)C(CCC(=O)OCC=CC)=C2C
• InChI: InChI=1S/C40H44N4O5/c1-10-13-16-49-33(45)15-14-27-23(7)29-17-20(4)21(5)25(11-2)28(41)18-30-22(6)26(12-3)32(42-30)19-31-24(8)34-38(44-31)35(37(27)43-29)36(39(34)46)40(47)48-9/h10-11,13,17-19,36,46H,2,12,14-16,41H2,1,3-9H3/b13-10?,20-17+,25-21-,28-18-,32-19-,37-35-
• InChIKey: YBGXACFSFMMZKD-DFASDPTCSA-N
• XLogP: 7.62
• TPSA: 135.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate?

The IUPAC name of methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate (CID 136631237) is methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate.

What is the SMILES notation for methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate?

The canonical SMILES for methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate is C=CC1=C(C)/C(C)=C/C2=N/C(=C3\C4=NC(=C(C)C4=C(O)C3C(=O)OC)/C=C3\N=C(/C=C/1N)C(C)=C3CC)C(CCC(=O)OCC=CC)=C2C.

What is the InChIKey of methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate?

The InChIKey is YBGXACFSFMMZKD-DFASDPTCSA-N. The full InChI is InChI=1S/C40H44N4O5/c1-10-13-16-49-33(45)15-14-27-23(7)29-17-20(4)21(5)25(11-2)28(41)18-30-22(6)26(12-3)32(42-30)19-31-24(8)34-38(44-31)35(37(27)43-29)36(39(34)46)40(47)48-9/h10-11,13,17-19,36,46H,2,12,14-16,41H2,1,3-9H3/b13-10?,20-17+,25-21-,28-18-,32-19-,37-35-.

What are the key properties of methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate?

methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 15-amino-22-(3-but-2-enoxy-3-oxopropyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,18,21,25-pentamethyl-7,23,24-triazapentacyclo[18.2.1.15,8.110,13.02,6]pentacosa-1,4,6,8(25),9,11,13(24),14,16,18,20(23),21-dodecaene-3-carboxylate is sourced from PubChem (CID 136631237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).