methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C28H44N2O9SSi — CID 11215656

IUPACmethyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C28H44N2O9SSi/c1-16-20(35-8)12-21(39-41(10,11)28(5,6)7)17-14-40-15-19(24(32)36-9)29-23(31)18(13-37-25(33)22(16)17)30-26(34)38-27(2,3)4/h12,18-19H,13-15H2,1-11H3,(H,29,31)(H,30,34)/t18-,19-/m0/s1
InChIKeyOQTIIGZEFJRSQO-OALUTQOASA-N
MW612.82 g/mol
LogP4.34
Rot. Bonds5

About methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 11215656) has the molecular formula C28H44N2O9SSi and a molecular weight of 612.82 g/mol. Its IUPAC name is methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
PubChem CID11215656
Molecular FormulaC28H44N2O9SSi
Molecular Weight612.82 g/mol
Exact Mass612.25
IUPAC Namemethyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C28H44N2O9SSi/c1-16-20(35-8)12-21(39-41(10,11)28(5,6)7)17-14-40-15-19(24(32)36-9)29-23(31)18(13-37-25(33)22(16)17)30-26(34)38-27(2,3)4/h12,18-19H,13-15H2,1-11H3,(H,29,31)(H,30,34)/t18-,19-/m0/s1
InChIKeyOQTIIGZEFJRSQO-OALUTQOASA-N
XLogP4.34
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The IUPAC name of methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 11215656) is methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.
What is the SMILES notation for methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The canonical SMILES for methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate 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)OC(C)(C)C)C(=O)N1.
What is the InChIKey of methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The InChIKey is OQTIIGZEFJRSQO-OALUTQOASA-N. The full InChI is InChI=1S/C28H44N2O9SSi/c1-16-20(35-8)12-21(39-41(10,11)28(5,6)7)17-14-40-15-19(24(32)36-9)29-23(31)18(13-37-25(33)22(16)17)30-26(34)38-27(2,3)4/h12,18-19H,13-15H2,1-11H3,(H,29,31)(H,30,34)/t18-,19-/m0/s1.
What are the key properties of methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 612.82 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 11215656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).