(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one

C55H95NO13Si2 — CID 102212237

IUPAC(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](/C=C(\C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O1)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C55H95NO13Si2/c1-20-41(33-67-71(37(2)3,38(4)5)39(6)7)26-40(8)47(69-70(18,19)54(9,10)11)30-45(62-16)32-49(65-35-60-14)55(12,13)50-29-44(57)28-46(68-50)31-48(63-17)51(66-36-61-15)52(58)56-43(34-64-53(56)59)27-42-24-22-21-23-25-42/h21-26,29,37-39,41,43,45-49,51H,20,27-28,30-36H2,1-19H3/b40-26+/t41-,43+,45-,46-,47+,48-,49+,51+/m1/s1
InChIKeyHQMRYVKFUVPGBP-DPMYIKRCSA-N
MW1034.53 g/mol
LogP11.58
Rot. Bonds31

About (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 102212237) has the molecular formula C55H95NO13Si2 and a molecular weight of 1034.53 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one
PubChem CID102212237
Molecular FormulaC55H95NO13Si2
Molecular Weight1034.53 g/mol
Exact Mass1033.63
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](/C=C(\C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O1)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C55H95NO13Si2/c1-20-41(33-67-71(37(2)3,38(4)5)39(6)7)26-40(8)47(69-70(18,19)54(9,10)11)30-45(62-16)32-49(65-35-60-14)55(12,13)50-29-44(57)28-46(68-50)31-48(63-17)51(66-36-61-15)52(58)56-43(34-64-53(56)59)27-42-24-22-21-23-25-42/h21-26,29,37-39,41,43,45-49,51H,20,27-28,30-36H2,1-19H3/b40-26+/t41-,43+,45-,46-,47+,48-,49+,51+/m1/s1
InChIKeyHQMRYVKFUVPGBP-DPMYIKRCSA-N
XLogP11.58
TPSA146.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.53
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one (CID 102212237) is (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one is CC[C@H](/C=C(\C)[C@H](C[C@H](C[C@H](OCOC)C(C)(C)C1=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O1)OC)O[Si](C)(C)C(C)(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is HQMRYVKFUVPGBP-DPMYIKRCSA-N. The full InChI is InChI=1S/C55H95NO13Si2/c1-20-41(33-67-71(37(2)3,38(4)5)39(6)7)26-40(8)47(69-70(18,19)54(9,10)11)30-45(62-16)32-49(65-35-60-14)55(12,13)50-29-44(57)28-46(68-50)31-48(63-17)51(66-36-61-15)52(58)56-43(34-64-53(56)59)27-42-24-22-21-23-25-42/h21-26,29,37-39,41,43,45-49,51H,20,27-28,30-36H2,1-19H3/b40-26+/t41-,43+,45-,46-,47+,48-,49+,51+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 1034.53 g/mol, XLogP of 11.58, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-4-[(2S)-6-[(E,3S,5S,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyl-10-[tri(propan-2-yl)silyloxymethyl]dodec-8-en-2-yl]-4-oxo-2,3-dihydropyran-2-yl]-3-methoxy-2-(methoxymethoxy)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102212237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).