methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate

C30H41N3O9 — CID 90295685

About methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate

methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate (PubChem CID 90295685) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate
• PubChem CID: 90295685
• Molecular Formula: C30H41N3O9
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.28
• IUPAC Name: methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate
• SMILES: COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/COc1c(OC)ccc3c1CN(C3)C(=O)O2
• InChI: InChI=1S/C30H41N3O9/c1-30(2,3)25-26(34)33-17-20(15-22(33)27(35)39-5)42-29(37)32-16-19-11-12-23(38-4)24(21(19)18-32)40-13-9-7-6-8-10-14-41-28(36)31-25/h7,9,11-12,20,22,25H,6,8,10,13-18H2,1-5H3,(H,31,36)/b9-7+/t20-,22?,25-/m1/s1
• InChIKey: SLUIWMWHFLWXPP-QELQXMGHSA-N
• XLogP: 3.55
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate?

The IUPAC name of methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate (CID 90295685) is methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate.

What is the SMILES notation for methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate?

The canonical SMILES for methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate is COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/COc1c(OC)ccc3c1CN(C3)C(=O)O2.

What is the InChIKey of methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate?

The InChIKey is SLUIWMWHFLWXPP-QELQXMGHSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-30(2,3)25-26(34)33-17-20(15-22(33)27(35)39-5)42-29(37)32-16-19-11-12-23(38-4)24(21(19)18-32)40-13-9-7-6-8-10-14-41-28(36)31-25/h7,9,11-12,20,22,25H,6,8,10,13-18H2,1-5H3,(H,31,36)/b9-7+/t20-,22?,25-/m1/s1.

What are the key properties of methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate?

methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate is sourced from PubChem (CID 90295685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).