(1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

C25H39N3O4Si — CID 140671891

About (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

(1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (PubChem CID 140671891) has the molecular formula C25H39N3O4Si and a molecular weight of 473.69 g/mol. Its IUPAC name is (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
• PubChem CID: 140671891
• Molecular Formula: C25H39N3O4Si
• Molecular Weight: 473.69 g/mol
• Exact Mass: 473.27
• IUPAC Name: (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](N=[N+]=[N-])C[C@]34CC[C@@]12O4
• InChI: InChI=1S/C25H39N3O4Si/c1-22(2,3)33(5,6)31-19-8-7-18-23(19,4)10-9-15-13-16-20(29)21(30)17(27-28-26)14-24(16)11-12-25(15,18)32-24/h9,13,17-21,29-30H,7-8,10-12,14H2,1-6H3/t17-,18-,19+,20-,21-,23+,24-,25-/m1/s1
• InChIKey: IOEKKDZTOLGDKD-LQHMFJROSA-N
• XLogP: 5.16
• TPSA: 107.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?

The IUPAC name of (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (CID 140671891) is (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.

What is the SMILES notation for (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?

The canonical SMILES for (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](N=[N+]=[N-])C[C@]34CC[C@@]12O4.

What is the InChIKey of (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?

The InChIKey is IOEKKDZTOLGDKD-LQHMFJROSA-N. The full InChI is InChI=1S/C25H39N3O4Si/c1-22(2,3)33(5,6)31-19-8-7-18-23(19,4)10-9-15-13-16-20(29)21(30)17(27-28-26)14-24(16)11-12-25(15,18)32-24/h9,13,17-21,29-30H,7-8,10-12,14H2,1-6H3/t17-,18-,19+,20-,21-,23+,24-,25-/m1/s1.

What are the key properties of (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?

(1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol has a molecular weight of 473.69 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,12R,13R,14R,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is sourced from PubChem (CID 140671891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).