(1S,2R,5S,6S,12R,13R,14S,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 58379425

IUPAC(1S,2R,5S,6S,12R,13R,14S,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
SMILESCC(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
InChIInChI=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+/m0/s1
InChIKeyIOEKKDZTOLGDKD-GKNYKYQOSA-N
MW473.69 g/mol
LogP5.16
Rot. Bonds3

About (1S,2R,5S,6S,12R,13R,14S,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,14S,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 58379425) has the molecular formula C25H39N3O4Si and a molecular weight of 473.69 g/mol. Its IUPAC name is (1S,2R,5S,6S,12R,13R,14S,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,14S,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 CID58379425
Molecular FormulaC25H39N3O4Si
Molecular Weight473.69 g/mol
Exact Mass473.27
IUPAC Name(1S,2R,5S,6S,12R,13R,14S,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
SMILESCC(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
InChIInChI=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+/m0/s1
InChIKeyIOEKKDZTOLGDKD-GKNYKYQOSA-N
XLogP5.16
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (1S,2R,5S,6S,12R,13R,14S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,12R,13R,14S,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,14S,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 58379425) is (1S,2R,5S,6S,12R,13R,14S,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,14S,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,14S,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,14S,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-GKNYKYQOSA-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+/m0/s1.
What are the key properties of (1S,2R,5S,6S,12R,13R,14S,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,14S,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,14S,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 58379425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).