(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

C32H44N4O5 — CID 140630754

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (PubChem CID 140630754) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
• PubChem CID: 140630754
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccccc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C32H44N4O5/c1-5-21-25(19-37)36-18-27(21)40-29-24(33-22-14-9-10-15-23(22)34-29)16-8-6-7-12-20-13-11-17-26(20)41-31(39)35-28(30(36)38)32(2,3)4/h9-10,14-15,19-21,25-28H,5-8,11-13,16-18H2,1-4H3,(H,35,39)/t20-,21+,25-,26-,27+,28-/m1/s1
• InChIKey: ODCXJKARPWCTMR-YYUXZJDVSA-N
• XLogP: 5.24
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (CID 140630754) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccccc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The InChIKey is ODCXJKARPWCTMR-YYUXZJDVSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-5-21-25(19-37)36-18-27(21)40-29-24(33-22-14-9-10-15-23(22)34-29)16-8-6-7-12-20-13-11-17-26(20)41-31(39)35-28(30(36)38)32(2,3)4/h9-10,14-15,19-21,25-28H,5-8,11-13,16-18H2,1-4H3,(H,35,39)/t20-,21+,25-,26-,27+,28-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde has a molecular weight of 564.73 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140630754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).