[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate

C36H61NO7Si — CID 174039687

IUPAC[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](N)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C36H61NO7Si/c1-25(2)32(44-45(10,11)36(5,6)7)22-33(39-8)29(37)19-20-30(43-35(38)31-18-15-21-42-31)27(4)34(40-9)26(3)23-41-24-28-16-13-12-14-17-28/h12-18,21,25-27,29-30,32-34H,19-20,22-24,37H2,1-11H3/t26-,27+,29+,30-,32+,33+,34-/m1/s1
InChIKeyQWSVBRWLFFWESR-HJEHGEMWSA-N
MW647.97 g/mol
LogP7.87
Rot. Bonds20

About [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate

[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate (PubChem CID 174039687) has the molecular formula C36H61NO7Si and a molecular weight of 647.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate
PubChem CID174039687
Molecular FormulaC36H61NO7Si
Molecular Weight647.97 g/mol
Exact Mass647.42
IUPAC Name[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](N)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C36H61NO7Si/c1-25(2)32(44-45(10,11)36(5,6)7)22-33(39-8)29(37)19-20-30(43-35(38)31-18-15-21-42-31)27(4)34(40-9)26(3)23-41-24-28-16-13-12-14-17-28/h12-18,21,25-27,29-30,32-34H,19-20,22-24,37H2,1-11H3/t26-,27+,29+,30-,32+,33+,34-/m1/s1
InChIKeyQWSVBRWLFFWESR-HJEHGEMWSA-N
XLogP7.87
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.97
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate?
The IUPAC name of [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate (CID 174039687) is [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate is CO[C@@H]([C@@H](C)[C@@H](CC[C@H](N)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)COCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate?
The InChIKey is QWSVBRWLFFWESR-HJEHGEMWSA-N. The full InChI is InChI=1S/C36H61NO7Si/c1-25(2)32(44-45(10,11)36(5,6)7)22-33(39-8)29(37)19-20-30(43-35(38)31-18-15-21-42-31)27(4)34(40-9)26(3)23-41-24-28-16-13-12-14-17-28/h12-18,21,25-27,29-30,32-34H,19-20,22-24,37H2,1-11H3/t26-,27+,29+,30-,32+,33+,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate?
[(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate has a molecular weight of 647.97 g/mol, XLogP of 7.87, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,8S,9S,11S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,12-trimethyl-1-phenylmethoxytridecan-5-yl] furan-2-carboxylate is sourced from PubChem (CID 174039687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).