[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate

C57H95NO9Si — CID 173303523

IUPAC[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate
SMILESCCCCCCCCCCCC(CC(=O)N[C@H]1[C@H](OC)O[C@H](COC(C)(C)C)[C@@H](O[SiH](C)C)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C57H95NO9Si/c1-8-9-10-11-12-13-14-21-32-41-48(64-51(60)42-33-22-17-15-19-26-35-46-37-28-24-29-38-46)44-50(59)58-53-55(54(67-68(6)7)49(65-56(53)62-5)45-63-57(2,3)4)66-52(61)43-34-23-18-16-20-27-36-47-39-30-25-31-40-47/h24-25,28-31,37-40,48-49,53-56,68H,8-23,26-27,32-36,41-45H2,1-7H3,(H,58,59)/t48?,49-,53-,54-,55-,56-/m1/s1
InChIKeyAPHQOLUJFDVVKG-LBJIXGQNSA-N
MW966.47 g/mol
LogP13.11
Rot. Bonds38

About [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate

[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate (PubChem CID 173303523) has the molecular formula C57H95NO9Si and a molecular weight of 966.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate
PubChem CID173303523
Molecular FormulaC57H95NO9Si
Molecular Weight966.47 g/mol
Exact Mass965.68
IUPAC Name[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate
SMILESCCCCCCCCCCCC(CC(=O)N[C@H]1[C@H](OC)O[C@H](COC(C)(C)C)[C@@H](O[SiH](C)C)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C57H95NO9Si/c1-8-9-10-11-12-13-14-21-32-41-48(64-51(60)42-33-22-17-15-19-26-35-46-37-28-24-29-38-46)44-50(59)58-53-55(54(67-68(6)7)49(65-56(53)62-5)45-63-57(2,3)4)66-52(61)43-34-23-18-16-20-27-36-47-39-30-25-31-40-47/h24-25,28-31,37-40,48-49,53-56,68H,8-23,26-27,32-36,41-45H2,1-7H3,(H,58,59)/t48?,49-,53-,54-,55-,56-/m1/s1
InChIKeyAPHQOLUJFDVVKG-LBJIXGQNSA-N
XLogP13.11
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.47
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate (CID 173303523) is [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate is CCCCCCCCCCCC(CC(=O)N[C@H]1[C@H](OC)O[C@H](COC(C)(C)C)[C@@H](O[SiH](C)C)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate?
The InChIKey is APHQOLUJFDVVKG-LBJIXGQNSA-N. The full InChI is InChI=1S/C57H95NO9Si/c1-8-9-10-11-12-13-14-21-32-41-48(64-51(60)42-33-22-17-15-19-26-35-46-37-28-24-29-38-46)44-50(59)58-53-55(54(67-68(6)7)49(65-56(53)62-5)45-63-57(2,3)4)66-52(61)43-34-23-18-16-20-27-36-47-39-30-25-31-40-47/h24-25,28-31,37-40,48-49,53-56,68H,8-23,26-27,32-36,41-45H2,1-7H3,(H,58,59)/t48?,49-,53-,54-,55-,56-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate?
[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate has a molecular weight of 966.47 g/mol, XLogP of 13.11, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate is sourced from PubChem (CID 173303523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).