(1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one

C20H20Br2N2O6 — CID 23255266

About (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one

(1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one (PubChem CID 23255266) has the molecular formula C20H20Br2N2O6 and a molecular weight of 544.20 g/mol. Its IUPAC name is (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one.

Molecular Properties

• Compound Name: (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one
• PubChem CID: 23255266
• Molecular Formula: C20H20Br2N2O6
• Molecular Weight: 544.20 g/mol
• Exact Mass: 541.97
• IUPAC Name: (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@H]1CO[C@H]3[C@H]4[C@@H](N(C(=O)c5ccccc5)C(=O)N3[C@@H]2O1)C4(Br)Br
• InChI: InChI=1S/C20H20Br2N2O6/c1-19(2)29-12-10-8-27-16-11-14(20(11,21)22)23(15(25)9-6-4-3-5-7-9)18(26)24(16)17(28-10)13(12)30-19/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12-,13-,14-,16+,17-/m1/s1
• InChIKey: IWGZDKSOEYPLME-JVRKYSLRSA-N
• XLogP: 2.65
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.20
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one?

The IUPAC name of (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one (CID 23255266) is (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one.

What is the SMILES notation for (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one?

The canonical SMILES for (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1CO[C@H]3[C@H]4[C@@H](N(C(=O)c5ccccc5)C(=O)N3[C@@H]2O1)C4(Br)Br.

What is the InChIKey of (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one?

The InChIKey is IWGZDKSOEYPLME-JVRKYSLRSA-N. The full InChI is InChI=1S/C20H20Br2N2O6/c1-19(2)29-12-10-8-27-16-11-14(20(11,21)22)23(15(25)9-6-4-3-5-7-9)18(26)24(16)17(28-10)13(12)30-19/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12-,13-,14-,16+,17-/m1/s1.

What are the key properties of (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one?

(1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one has a molecular weight of 544.20 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,7R,8S,11R,12R,16R)-4-benzoyl-6,6-dibromo-14,14-dimethyl-9,13,15,17-tetraoxa-2,4-diazapentacyclo[9.5.1.02,8.05,7.012,16]heptadecan-3-one is sourced from PubChem (CID 23255266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).