(1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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

C35H47N3O7 — CID 157324521

About (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 157324521) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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: 157324521
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)COC3)CC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C35H47N3O7/c1-5-24-29(19-39)38-18-30(24)44-32-27(36-26-14-13-23(42-4)16-28(26)37-32)12-8-6-7-10-22-11-9-15-35(22,3)45-31(40)17-25(33(38)41)34(2)20-43-21-34/h13-14,16,19,22,24-25,29-30H,5-12,15,17-18,20-21H2,1-4H3/t22-,24+,25-,29-,30+,35-/m1/s1
• InChIKey: MQRFHBCIOCAMNJ-XPTHSEOASA-N
• XLogP: 5.08
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 157324521) is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)COC3)CC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 MQRFHBCIOCAMNJ-XPTHSEOASA-N. The full InChI is InChI=1S/C35H47N3O7/c1-5-24-29(19-39)38-18-30(24)44-32-27(36-26-14-13-23(42-4)16-28(26)37-32)12-8-6-7-10-22-11-9-15-35(22,3)45-31(40)17-25(33(38)41)34(2)20-43-21-34/h13-14,16,19,22,24-25,29-30H,5-12,15,17-18,20-21H2,1-4H3/t22-,24+,25-,29-,30+,35-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 621.78 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(3-methyloxetan-3-yl)-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 157324521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).