[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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

C25H38N2O9SSi — CID 22850820

IUPAC[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1C)C(=O)OC[C@H](NC(=O)O)C(=O)N[C@H](C(=O)OC)CSC2
InChIInChI=1S/C25H38N2O9SSi/c1-9-34-18-10-19(36-38(7,8)25(3,4)5)15-12-37-13-17(22(29)33-6)26-21(28)16(27-24(31)32)11-35-23(30)20(15)14(18)2/h10,16-17,27H,9,11-13H2,1-8H3,(H,26,28)(H,31,32)/t16-,17-/m0/s1
InChIKeyMCQWTEKNWKJCOX-IRXDYDNUSA-N
MW570.74 g/mol
LogP3.48
Rot. Bonds6

About [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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-ethoxy-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 22850820) has the molecular formula C25H38N2O9SSi and a molecular weight of 570.74 g/mol. Its IUPAC name is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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-ethoxy-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 CID22850820
Molecular FormulaC25H38N2O9SSi
Molecular Weight570.74 g/mol
Exact Mass570.21
IUPAC Name[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1C)C(=O)OC[C@H](NC(=O)O)C(=O)N[C@H](C(=O)OC)CSC2
InChIInChI=1S/C25H38N2O9SSi/c1-9-34-18-10-19(36-38(7,8)25(3,4)5)15-12-37-13-17(22(29)33-6)26-21(28)16(27-24(31)32)11-35-23(30)20(15)14(18)2/h10,16-17,27H,9,11-13H2,1-8H3,(H,26,28)(H,31,32)/t16-,17-/m0/s1
InChIKeyMCQWTEKNWKJCOX-IRXDYDNUSA-N
XLogP3.48
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.48
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-ethoxy-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-ethoxy-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 22850820) is [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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-ethoxy-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-ethoxy-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 CCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1C)C(=O)OC[C@H](NC(=O)O)C(=O)N[C@H](C(=O)OC)CSC2.
What is the InChIKey of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 MCQWTEKNWKJCOX-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H38N2O9SSi/c1-9-34-18-10-19(36-38(7,8)25(3,4)5)15-12-37-13-17(22(29)33-6)26-21(28)16(27-24(31)32)11-35-23(30)20(15)14(18)2/h10,16-17,27H,9,11-13H2,1-8H3,(H,26,28)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of [(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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-ethoxy-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 570.74 g/mol, XLogP of 3.48, 6 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-ethoxy-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 22850820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).