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

C37H52N4O6 — CID 140758009

About (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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 140758009) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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: 140758009
• Molecular Formula: C37H52N4O6
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.39
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(1-methylcyclohexyl)-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)CCCCC3)NC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C37H52N4O6/c1-5-26-30(23-42)41-22-31(26)46-33-28(38-27-17-16-25(45-4)21-29(27)39-33)15-9-6-8-13-24-14-12-20-37(24,3)47-35(44)40-32(34(41)43)36(2)18-10-7-11-19-36/h16-17,21,23-24,26,30-32H,5-15,18-20,22H2,1-4H3,(H,40,44)/t24-,26+,30-,31+,32-,37-/m1/s1
• InChIKey: GUDJFWIUHAPGAT-SRWAJENLSA-N
• XLogP: 6.56
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	6.56
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-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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 140758009) is (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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)CCCCC3)NC(=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-(1-methylcyclohexyl)-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 GUDJFWIUHAPGAT-SRWAJENLSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-5-26-30(23-42)41-22-31(26)46-33-28(38-27-17-16-25(45-4)21-29(27)39-33)15-9-6-8-13-24-14-12-20-37(24,3)47-35(44)40-32(34(41)43)36(2)18-10-7-11-19-36/h16-17,21,23-24,26,30-32H,5-15,18-20,22H2,1-4H3,(H,40,44)/t24-,26+,30-,31+,32-,37-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-30-ethyl-7-methoxy-22-methyl-26-(1-methylcyclohexyl)-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-22-methyl-26-(1-methylcyclohexyl)-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 648.85 g/mol, XLogP of 6.56, 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-22-methyl-26-(1-methylcyclohexyl)-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 140758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).