(4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate

C29H38N2O5 — CID 143124893

About (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate

(4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate (PubChem CID 143124893) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate.

Molecular Properties

• Compound Name: (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate
• PubChem CID: 143124893
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate
• SMILES: C[C@H]1[C@H]2CCC3[C@@H]4CC=C5C[C@@H](OC(=O)Oc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)[C@H]4CC[C@@]32CN1C
• InChI: InChI=1S/C29H38N2O5/c1-18-24-10-11-26-23-9-4-19-16-22(36-27(32)35-21-7-5-20(6-8-21)31(33)34)12-14-28(19,2)25(23)13-15-29(24,26)17-30(18)3/h4-8,18,22-26H,9-17H2,1-3H3/t18-,22-,23+,24+,25-,26?,28-,29-/m0/s1
• InChIKey: DHPOWGRLXPQREU-KYGPTBRJSA-N
• XLogP: 6.37
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate?

The IUPAC name of (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate (CID 143124893) is (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate.

What is the SMILES notation for (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate?

The canonical SMILES for (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate is C[C@H]1[C@H]2CCC3[C@@H]4CC=C5C[C@@H](OC(=O)Oc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)[C@H]4CC[C@@]32CN1C.

What is the InChIKey of (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate?

The InChIKey is DHPOWGRLXPQREU-KYGPTBRJSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-18-24-10-11-26-23-9-4-19-16-22(36-27(32)35-21-7-5-20(6-8-21)31(33)34)12-14-28(19,2)25(23)13-15-29(24,26)17-30(18)3/h4-8,18,22-26H,9-17H2,1-3H3/t18-,22-,23+,24+,25-,26?,28-,29-/m0/s1.

What are the key properties of (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate?

(4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate has a molecular weight of 494.63 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) [(1R,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl] carbonate is sourced from PubChem (CID 143124893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).