methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate

C34H44N2O6 — CID 158906955

About methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate

methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate (PubChem CID 158906955) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate
• PubChem CID: 158906955
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccccc3cc1O2
• InChI: InChI=1S/C34H44N2O6/c1-40-34(39)29-19-25-21-36(29)33(38)26(22-10-5-6-11-22)20-32(37)42-30-17-9-14-23(30)12-3-2-4-16-28-31(41-25)18-24-13-7-8-15-27(24)35-28/h7-8,13,15,18,22-23,25-26,29-30H,2-6,9-12,14,16-17,19-21H2,1H3/t23-,25-,26+,29+,30-/m1/s1
• InChIKey: JGDVXQWOVFOVKO-KYTBSXQLSA-N
• XLogP: 5.78
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate?

The IUPAC name of methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate (CID 158906955) is methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate.

What is the SMILES notation for methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate?

The canonical SMILES for methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccccc3cc1O2.

What is the InChIKey of methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate?

The InChIKey is JGDVXQWOVFOVKO-KYTBSXQLSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-40-34(39)29-19-25-21-36(29)33(38)26(22-10-5-6-11-22)20-32(37)42-30-17-9-14-23(30)12-3-2-4-16-28-31(41-25)18-24-13-7-8-15-27(24)35-28/h7-8,13,15,18,22-23,25-26,29-30H,2-6,9-12,14,16-17,19-21H2,1H3/t23-,25-,26+,29+,30-/m1/s1.

What are the key properties of methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate?

methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate has a molecular weight of 576.73 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate is sourced from PubChem (CID 158906955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).