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

C24H36N2O9SSi — CID 67871791

IUPAC[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OCC(NC(=O)O)C(=O)NC(C(=O)OC)CSC2
InChIInChI=1S/C24H36N2O9SSi/c1-8-33-14-9-15-16(19(10-14)35-37(6,7)24(2,3)4)12-36-13-18(22(29)32-5)25-20(27)17(26-23(30)31)11-34-21(15)28/h9-10,17-18,26H,8,11-13H2,1-7H3,(H,25,27)(H,30,31)
InChIKeyMPMWRZXTSWGSTJ-UHFFFAOYSA-N
MW556.71 g/mol
LogP3.17
Rot. Bonds6

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

[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 67871791) has the molecular formula C24H36N2O9SSi and a molecular weight of 556.71 g/mol. Its IUPAC name is [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 CID67871791
Molecular FormulaC24H36N2O9SSi
Molecular Weight556.71 g/mol
Exact Mass556.19
IUPAC Name[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
SMILESCCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OCC(NC(=O)O)C(=O)NC(C(=O)OC)CSC2
InChIInChI=1S/C24H36N2O9SSi/c1-8-33-14-9-15-16(19(10-14)35-37(6,7)24(2,3)4)12-36-13-18(22(29)32-5)25-20(27)17(26-23(30)31)11-34-21(15)28/h9-10,17-18,26H,8,11-13H2,1-7H3,(H,25,27)(H,30,31)
InChIKeyMPMWRZXTSWGSTJ-UHFFFAOYSA-N
XLogP3.17
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.17
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 [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 67871791) is [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 CCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OCC(NC(=O)O)C(=O)NC(C(=O)OC)CSC2.
What is the InChIKey of [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 MPMWRZXTSWGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O9SSi/c1-8-33-14-9-15-16(19(10-14)35-37(6,7)24(2,3)4)12-36-13-18(22(29)32-5)25-20(27)17(26-23(30)31)11-34-21(15)28/h9-10,17-18,26H,8,11-13H2,1-7H3,(H,25,27)(H,30,31).
What are the key properties of [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid?
[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 556.71 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-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 67871791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).