methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate

C34H45N3O8 — CID 140548754

About methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate

methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate (PubChem CID 140548754) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate
• PubChem CID: 140548754
• Molecular Formula: C34H45N3O8
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.32
• IUPAC Name: methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCCCCc1c(cc3cc(OC)ccc3[n+]1[O-])O2
• InChI: InChI=1S/C34H45N3O8/c1-42-24-15-16-26-23(17-24)18-30-27(37(26)41)13-5-3-4-9-21-12-8-14-29(21)45-34(40)35-31(22-10-6-7-11-22)32(38)36-20-25(44-30)19-28(36)33(39)43-2/h15-18,21-22,25,28-29,31H,3-14,19-20H2,1-2H3,(H,35,40)/t21-,25+,28-,29-,31-/m0/s1
• InChIKey: MNGAFVPSEIMXDT-QPJLYLOISA-N
• XLogP: 4.57
• TPSA: 130.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate?

The IUPAC name of methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate (CID 140548754) is methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate.

What is the SMILES notation for methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate?

The canonical SMILES for methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCCCCc1c(cc3cc(OC)ccc3[n+]1[O-])O2.

What is the InChIKey of methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate?

The InChIKey is MNGAFVPSEIMXDT-QPJLYLOISA-N. The full InChI is InChI=1S/C34H45N3O8/c1-42-24-15-16-26-23(17-24)18-30-27(37(26)41)13-5-3-4-9-21-12-8-14-29(21)45-34(40)35-31(22-10-6-7-11-22)32(38)36-20-25(44-30)19-28(36)33(39)43-2/h15-18,21-22,25,28-29,31H,3-14,19-20H2,1-2H3,(H,35,40)/t21-,25+,28-,29-,31-/m0/s1.

What are the key properties of methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate?

methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18S,22S,26S,29S)-26-cyclopentyl-7-methoxy-11-oxido-24,27-dioxo-2,23-dioxa-25,28-diaza-11-azoniapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxylate is sourced from PubChem (CID 140548754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).