(2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C27H47N3O3Si — CID 59910101

About (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

(2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 59910101) has the molecular formula C27H47N3O3Si and a molecular weight of 489.78 g/mol. Its IUPAC name is (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

• Compound Name: (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• PubChem CID: 59910101
• Molecular Formula: C27H47N3O3Si
• Molecular Weight: 489.78 g/mol
• Exact Mass: 489.34
• IUPAC Name: (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• SMILES: C[C@@H](CC(CN=[N+]=[N-])O[Si](C)(C)C)C1CCC2C3CC4OC45CC(O)CC[C@]5(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H47N3O3Si/c1-17(13-19(16-29-30-28)33-34(4,5)6)21-7-8-22-20-14-24-27(32-24)15-18(31)9-12-26(27,3)23(20)10-11-25(21,22)2/h17-24,31H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22?,23?,24?,25+,26+,27?/m0/s1
• InChIKey: FMERNQDPKWFYLZ-AEUNSQJHSA-N
• XLogP: 6.69
• TPSA: 90.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.78
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The IUPAC name of (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 59910101) is (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

What is the SMILES notation for (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The canonical SMILES for (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is C[C@@H](CC(CN=[N+]=[N-])O[Si](C)(C)C)C1CCC2C3CC4OC45CC(O)CC[C@]5(C)C3CC[C@@]21C.

What is the InChIKey of (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The InChIKey is FMERNQDPKWFYLZ-AEUNSQJHSA-N. The full InChI is InChI=1S/C27H47N3O3Si/c1-17(13-19(16-29-30-28)33-34(4,5)6)21-7-8-22-20-14-24-27(32-24)15-18(31)9-12-26(27,3)23(20)10-11-25(21,22)2/h17-24,31H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22?,23?,24?,25+,26+,27?/m0/s1.

What are the key properties of (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

(2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 489.78 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 59910101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).