benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

C30H39N3O4 — CID 57098930

About benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (PubChem CID 57098930) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
• PubChem CID: 57098930
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
• SMILES: CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@H]4CC[C@H](C)[C@@H]4C[C@]2(COC[C@H](C)N=[N+]=[N-])[C@@]13C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H39N3O4/c1-19(2)26-12-23-13-28(17-34)25-11-10-20(3)24(25)14-29(23,18-36-15-21(4)32-33-31)30(26,28)27(35)37-16-22-8-6-5-7-9-22/h5-9,12,17,19-21,23-25H,10-11,13-16,18H2,1-4H3/t20-,21-,23+,24-,25-,28+,29+,30+/m0/s1
• InChIKey: GAEKNDSLXSOYEZ-ZAXUQEOPSA-N
• XLogP: 6.29
• TPSA: 101.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The IUPAC name of benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (CID 57098930) is benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

What is the SMILES notation for benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The canonical SMILES for benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@H]4CC[C@H](C)[C@@H]4C[C@]2(COC[C@H](C)N=[N+]=[N-])[C@@]13C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The InChIKey is GAEKNDSLXSOYEZ-ZAXUQEOPSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-19(2)26-12-23-13-28(17-34)25-11-10-20(3)24(25)14-29(23,18-36-15-21(4)32-33-31)30(26,28)27(35)37-16-22-8-6-5-7-9-22/h5-9,12,17,19-21,23-25H,10-11,13-16,18H2,1-4H3/t20-,21-,23+,24-,25-,28+,29+,30+/m0/s1.

What are the key properties of benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,4S,5S,8S,9R,11S)-2-[[(2S)-2-azidopropoxy]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is sourced from PubChem (CID 57098930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).