(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C33H45N3O6 — CID 158476745

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 158476745) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 158476745
• Molecular Formula: C33H45N3O6
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.33
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C33H45N3O6/c1-20-27(19-37)36-18-29(20)42-31-25(34-24-15-14-22(40-5)16-26(24)35-31)12-8-6-7-10-21-11-9-13-28(21)41-30(38)17-23(32(36)39)33(2,3)4/h14-16,19-21,23,27-29H,6-13,17-18H2,1-5H3/t20-,21+,23+,27+,28+,29-/m0/s1
• InChIKey: PGTCEWBILWQHAV-LEOLSLCDSA-N
• XLogP: 5.31
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 158476745) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is PGTCEWBILWQHAV-LEOLSLCDSA-N. The full InChI is InChI=1S/C33H45N3O6/c1-20-27(19-37)36-18-29(20)42-31-25(34-24-15-14-22(40-5)16-26(24)35-31)12-8-6-7-10-21-11-9-13-28(21)41-30(38)17-23(32(36)39)33(2,3)4/h14-16,19-21,23,27-29H,6-13,17-18H2,1-5H3/t20-,21+,23+,27+,28+,29-/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 579.74 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 158476745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).