[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid

C23H34N2O9SSi — CID 22850826

IUPAC[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)OC[C@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C23H34N2O9SSi/c1-23(2,3)36(6,7)34-18-9-13(31-4)8-14-15(18)11-35-12-17(21(28)32-5)24-19(26)16(25-22(29)30)10-33-20(14)27/h8-9,16-17,25H,10-12H2,1-7H3,(H,24,26)(H,29,30)/t16-,17-/m0/s1
InChIKeyDSGUREQPJAXMRF-IRXDYDNUSA-N
MW542.68 g/mol
LogP2.78
Rot. Bonds5

About [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid

[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid (PubChem CID 22850826) has the molecular formula C23H34N2O9SSi and a molecular weight of 542.68 g/mol. Its IUPAC name is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid.

Molecular Properties

Compound Name[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
PubChem CID22850826
Molecular FormulaC23H34N2O9SSi
Molecular Weight542.68 g/mol
Exact Mass542.18
IUPAC Name[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)OC[C@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C23H34N2O9SSi/c1-23(2,3)36(6,7)34-18-9-13(31-4)8-14-15(18)11-35-12-17(21(28)32-5)24-19(26)16(25-22(29)30)10-33-20(14)27/h8-9,16-17,25H,10-12H2,1-7H3,(H,24,26)(H,29,30)/t16-,17-/m0/s1
InChIKeyDSGUREQPJAXMRF-IRXDYDNUSA-N
XLogP2.78
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid?
The IUPAC name of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid (CID 22850826) is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid.
What is the SMILES notation for [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid?
The canonical SMILES for [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid is COC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)cc2C(=O)OC[C@H](NC(=O)O)C(=O)N1.
What is the InChIKey of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid?
The InChIKey is DSGUREQPJAXMRF-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H34N2O9SSi/c1-23(2,3)36(6,7)34-18-9-13(31-4)8-14-15(18)11-35-12-17(21(28)32-5)24-19(26)16(25-22(29)30)10-33-20(14)27/h8-9,16-17,25H,10-12H2,1-7H3,(H,24,26)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid?
[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid has a molecular weight of 542.68 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid is sourced from PubChem (CID 22850826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).