benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C31H39NO5 — CID 42608634

About benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 42608634) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• PubChem CID: 42608634
• Molecular Formula: C31H39NO5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.28
• IUPAC Name: benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• SMILES: CCC(CC)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C(=O)OCc1ccccc1)CC3
• InChI: InChI=1S/C31H39NO5/c1-3-23(4-2)29(33)37-21-36-25-14-13-24-18-28-26-12-8-9-15-31(26,27(24)19-25)16-17-32(28)30(34)35-20-22-10-6-5-7-11-22/h5-7,10-11,13-14,19,23,26,28H,3-4,8-9,12,15-18,20-21H2,1-2H3/t26-,28+,31-/m1/s1
• InChIKey: JWNTWBTURBXXPF-PNBNRWGDSA-N
• XLogP: 6.40
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The IUPAC name of benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 42608634) is benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

What is the SMILES notation for benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The canonical SMILES for benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is CCC(CC)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C(=O)OCc1ccccc1)CC3.

What is the InChIKey of benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The InChIKey is JWNTWBTURBXXPF-PNBNRWGDSA-N. The full InChI is InChI=1S/C31H39NO5/c1-3-23(4-2)29(33)37-21-36-25-14-13-24-18-28-26-12-8-9-15-31(26,27(24)19-25)16-17-32(28)30(34)35-20-22-10-6-5-7-11-22/h5-7,10-11,13-14,19,23,26,28H,3-4,8-9,12,15-18,20-21H2,1-2H3/t26-,28+,31-/m1/s1.

What are the key properties of benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 42608634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).