[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate

C64H93NO9Si — CID 173303400

IUPAC[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
SMILESC[SiH](C)O[C@H]1[C@H](OC(=O)CCCCCCCCc2ccccc2)[C@@H](NC(=O)C(CCCCCCCc2ccccc2)OC(=O)CCCCCCCCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1COC(C)(C)C
InChIInChI=1S/C64H93NO9Si/c1-64(2,3)70-50-56-60(74-75(4)5)61(73-58(67)48-34-16-9-7-12-22-36-52-40-26-18-27-41-52)59(63(72-56)69-49-54-44-30-20-31-45-54)65-62(68)55(46-32-14-10-13-23-37-53-42-28-19-29-43-53)71-57(66)47-33-15-8-6-11-21-35-51-38-24-17-25-39-51/h17-20,24-31,38-45,55-56,59-61,63,75H,6-16,21-23,32-37,46-50H2,1-5H3,(H,65,68)/t55?,56-,59-,60-,61-,63-/m1/s1
InChIKeyKNOVVQFNCSXISV-ILEWNGEZSA-N
MW1048.53 g/mol
LogP13.95
Rot. Bonds37

About [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate

[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate (PubChem CID 173303400) has the molecular formula C64H93NO9Si and a molecular weight of 1048.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
PubChem CID173303400
Molecular FormulaC64H93NO9Si
Molecular Weight1048.53 g/mol
Exact Mass1047.66
IUPAC Name[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
SMILESC[SiH](C)O[C@H]1[C@H](OC(=O)CCCCCCCCc2ccccc2)[C@@H](NC(=O)C(CCCCCCCc2ccccc2)OC(=O)CCCCCCCCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1COC(C)(C)C
InChIInChI=1S/C64H93NO9Si/c1-64(2,3)70-50-56-60(74-75(4)5)61(73-58(67)48-34-16-9-7-12-22-36-52-40-26-18-27-41-52)59(63(72-56)69-49-54-44-30-20-31-45-54)65-62(68)55(46-32-14-10-13-23-37-53-42-28-19-29-43-53)71-57(66)47-33-15-8-6-11-21-35-51-38-24-17-25-39-51/h17-20,24-31,38-45,55-56,59-61,63,75H,6-16,21-23,32-37,46-50H2,1-5H3,(H,65,68)/t55?,56-,59-,60-,61-,63-/m1/s1
InChIKeyKNOVVQFNCSXISV-ILEWNGEZSA-N
XLogP13.95
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.53
LogP ≤ 513.95
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'}

Analyze [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate (CID 173303400) is [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate is C[SiH](C)O[C@H]1[C@H](OC(=O)CCCCCCCCc2ccccc2)[C@@H](NC(=O)C(CCCCCCCc2ccccc2)OC(=O)CCCCCCCCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1COC(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?
The InChIKey is KNOVVQFNCSXISV-ILEWNGEZSA-N. The full InChI is InChI=1S/C64H93NO9Si/c1-64(2,3)70-50-56-60(74-75(4)5)61(73-58(67)48-34-16-9-7-12-22-36-52-40-26-18-27-41-52)59(63(72-56)69-49-54-44-30-20-31-45-54)65-62(68)55(46-32-14-10-13-23-37-53-42-28-19-29-43-53)71-57(66)47-33-15-8-6-11-21-35-51-38-24-17-25-39-51/h17-20,24-31,38-45,55-56,59-61,63,75H,6-16,21-23,32-37,46-50H2,1-5H3,(H,65,68)/t55?,56-,59-,60-,61-,63-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?
[(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate has a molecular weight of 1048.53 g/mol, XLogP of 13.95, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-6-phenylmethoxy-5-[[9-phenyl-2-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate is sourced from PubChem (CID 173303400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).