methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

C33H45N3O7 — CID 45379939

About methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (PubChem CID 45379939) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
• PubChem CID: 45379939
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2
• InChI: InChI=1S/C33H45N3O7/c1-32(2)14-9-6-11-22-12-10-13-23-18-35(20-25(22)23)31(40)43-24-17-26(29(38)41-4)36(19-24)28(37)27(34-30(39)42-21-32)33(3)15-7-5-8-16-33/h6,10-13,24,26-27H,5,7-9,14-21H2,1-4H3,(H,34,39)/b11-6-/t24-,26+,27-/m1/s1
• InChIKey: LNUWANXFEQSKHK-JGOUFOCQSA-N
• XLogP: 5.18
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The IUPAC name of methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (CID 45379939) is methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.

What is the SMILES notation for methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The canonical SMILES for methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2.

What is the InChIKey of methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The InChIKey is LNUWANXFEQSKHK-JGOUFOCQSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-32(2)14-9-6-11-22-12-10-13-23-18-35(20-25(22)23)31(40)43-24-17-26(29(38)41-4)36(19-24)28(37)27(34-30(39)42-21-32)33(3)15-7-5-8-16-33/h6,10-13,24,26-27H,5,7-9,14-21H2,1-4H3,(H,34,39)/b11-6-/t24-,26+,27-/m1/s1.

What are the key properties of methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12E,21S,24S)-16,16-dimethyl-21-(1-methylcyclohexyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is sourced from PubChem (CID 45379939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).