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

C24H36N2O9SSi — CID 22850824

IUPAC[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C24H36N2O9SSi/c1-13-17(32-5)9-18(35-37(7,8)24(2,3)4)14-11-36-12-16(21(28)33-6)25-20(27)15(26-23(30)31)10-34-22(29)19(13)14/h9,15-16,26H,10-12H2,1-8H3,(H,25,27)(H,30,31)/t15-,16-/m0/s1
InChIKeyUCICSONKYIQOHW-HOTGVXAUSA-N
MW556.71 g/mol
LogP3.09
Rot. Bonds5

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

[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid (PubChem CID 22850824) has the molecular formula C24H36N2O9SSi and a molecular weight of 556.71 g/mol. Its IUPAC name is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid.

Molecular Properties

Compound Name[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid
PubChem CID22850824
Molecular FormulaC24H36N2O9SSi
Molecular Weight556.71 g/mol
Exact Mass556.19
IUPAC Name[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C24H36N2O9SSi/c1-13-17(32-5)9-18(35-37(7,8)24(2,3)4)14-11-36-12-16(21(28)33-6)25-20(27)15(26-23(30)31)10-34-22(29)19(13)14/h9,15-16,26H,10-12H2,1-8H3,(H,25,27)(H,30,31)/t15-,16-/m0/s1
InChIKeyUCICSONKYIQOHW-HOTGVXAUSA-N
XLogP3.09
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.09
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-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid?
The IUPAC name of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid (CID 22850824) is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid.
What is the SMILES notation for [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid?
The canonical SMILES for [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid is COC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=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-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid?
The InChIKey is UCICSONKYIQOHW-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H36N2O9SSi/c1-13-17(32-5)9-18(35-37(7,8)24(2,3)4)14-11-36-12-16(21(28)33-6)25-20(27)15(26-23(30)31)10-34-22(29)19(13)14/h9,15-16,26H,10-12H2,1-8H3,(H,25,27)(H,30,31)/t15-,16-/m0/s1.
What are the key properties of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid?
[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid has a molecular weight of 556.71 g/mol, XLogP of 3.09, 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-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamic acid is sourced from PubChem (CID 22850824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).