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

C31H39NO6 — CID 25070712

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

benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 25070712) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• PubChem CID: 25070712
• Molecular Formula: C31H39NO6
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.28
• IUPAC Name: benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• SMILES: CCCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3
• InChI: InChI=1S/C31H39NO6/c1-3-9-22(2)38-30(34)37-21-36-25-14-13-24-18-28-26-12-7-8-15-31(26,27(24)19-25)16-17-32(28)29(33)35-20-23-10-5-4-6-11-23/h4-6,10-11,13-14,19,22,26,28H,3,7-9,12,15-18,20-21H2,1-2H3/t22?,26-,28-,31+/m1/s1
• InChIKey: KIQDCBREUPJZFU-GGZMOYIHSA-N
• XLogP: 6.76
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 25070712) is benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

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

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

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

The InChIKey is KIQDCBREUPJZFU-GGZMOYIHSA-N. The full InChI is InChI=1S/C31H39NO6/c1-3-9-22(2)38-30(34)37-21-36-25-14-13-24-18-28-26-12-7-8-15-31(26,27(24)19-25)16-17-32(28)29(33)35-20-23-10-5-4-6-11-23/h4-6,10-11,13-14,19,22,26,28H,3,7-9,12,15-18,20-21H2,1-2H3/t22?,26-,28-,31+/m1/s1.

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

benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 521.65 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 25070712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).