(1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C35H48N4O6 — CID 140757947

About (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 140757947) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 140757947
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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)CCCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C35H48N4O6/c1-4-24-28(21-40)39-20-30(24)44-32-26(36-25-16-15-23(43-3)19-27(25)37-32)13-7-5-6-11-22-12-10-14-29(22)45-34(42)38-31(33(39)41)35(2)17-8-9-18-35/h15-16,19,21-22,24,28-31H,4-14,17-18,20H2,1-3H3,(H,38,42)/t22-,24+,28-,29-,30+,31-/m1/s1
• InChIKey: ZENIMWONCOYKPC-KCVVYQBNSA-N
• XLogP: 5.78
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 140757947) is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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)CCCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is ZENIMWONCOYKPC-KCVVYQBNSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-4-24-28(21-40)39-20-30(24)44-32-26(36-25-16-15-23(43-3)19-27(25)37-32)13-7-5-6-11-22-12-10-14-29(22)45-34(42)38-31(33(39)41)35(2)17-8-9-18-35/h15-16,19,21-22,24,28-31H,4-14,17-18,20H2,1-3H3,(H,38,42)/t22-,24+,28-,29-,30+,31-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[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-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 620.79 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-26-(1-methylcyclopentyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140757947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).