methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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

C35H40N4O4 — CID 59821430

About methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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

methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 59821430) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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: methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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: 59821430
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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: CCC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)C(C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C
• InChI: InChI=1S/C35H40N4O4/c1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8/h12-16,20-21,31,37,39H,9-11H2,1-8H3/b22-14-,23-12-,24-12-,25-13-,26-13-,27-14-,32-30-/t15-,16+,20-,21+,31?/m1/s1
• InChIKey: YPSZECJCGGMGLQ-IIGYFWAQSA-N
• XLogP: 7.57
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 59821430) is methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 CCC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)C(C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.

What is the InChIKey of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 YPSZECJCGGMGLQ-IIGYFWAQSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8/h12-16,20-21,31,37,39H,9-11H2,1-8H3/b22-14-,23-12-,24-12-,25-13-,26-13-,27-14-,32-30-/t15-,16+,20-,21+,31?/m1/s1.

What are the key properties of methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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?

methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 580.73 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-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 59821430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).