(4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C46H52N4O6 — CID 11343463

About (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

(4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 11343463) has the molecular formula C46H52N4O6 and a molecular weight of 756.94 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 11343463
• Molecular Formula: C46H52N4O6
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.39
• IUPAC Name: (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• SMILES: CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OCc3ccc(C(C)(C)C)cc3)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)C(C)C3CCC(=O)OC
• InChI: InChI=1S/C46H52N4O6/c1-11-29-22(2)31-20-36-38(26(6)51)24(4)33(48-36)18-32-23(3)30(16-17-37(52)55-10)42(49-32)40-41(44(53)39-25(5)34(50-43(39)40)19-35(29)47-31)45(54)56-21-27-12-14-28(15-13-27)46(7,8)9/h12-15,18-20,22-23,29-30,41,48,50H,11,16-17,21H2,1-10H3/b31-20-,32-18-,33-18-,34-19-,35-19-,36-20-,42-40-
• InChIKey: HTOADASOEVSIPZ-JPLCXIMBSA-N
• XLogP: 9.59
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 11343463) is (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OCc3ccc(C(C)(C)C)cc3)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)C(C)C3CCC(=O)OC.

What is the InChIKey of (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The InChIKey is HTOADASOEVSIPZ-JPLCXIMBSA-N. The full InChI is InChI=1S/C46H52N4O6/c1-11-29-22(2)31-20-36-38(26(6)51)24(4)33(48-36)18-32-23(3)30(16-17-37(52)55-10)42(49-32)40-41(44(53)39-25(5)34(50-43(39)40)19-35(29)47-31)45(54)56-21-27-12-14-28(15-13-27)46(7,8)9/h12-15,18-20,22-23,29-30,41,48,50H,11,16-17,21H2,1-10H3/b31-20-,32-18-,33-18-,34-19-,35-19-,36-20-,42-40-.

What are the key properties of (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

(4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 756.94 g/mol, XLogP of 9.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 11343463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).