[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate

C61H111NO9Si — CID 173225425

IUPAC[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@H](O)[C@@H](COC(C)(C)C)O[C@@]1(Cc1ccccc1)O[SiH](C)C
InChIInChI=1S/C61H111NO9Si/c1-9-12-15-18-21-24-26-29-32-35-41-46-55(64)68-52(45-40-34-31-28-23-20-17-14-11-3)48-54(63)62-59-58(69-56(65)47-42-36-33-30-27-25-22-19-16-13-10-2)57(66)53(50-67-60(4,5)6)70-61(59,71-72(7)8)49-51-43-38-37-39-44-51/h37-39,43-44,52-53,57-59,66,72H,9-36,40-42,45-50H2,1-8H3,(H,62,63)/t52-,53-,57-,58+,59-,61+/m1/s1
InChIKeyYIVSWJLCJUDTGN-QJEGRNQWSA-N
MW1030.64 g/mol
LogP15.52
Rot. Bonds45

About [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate

[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate (PubChem CID 173225425) has the molecular formula C61H111NO9Si and a molecular weight of 1030.64 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
PubChem CID173225425
Molecular FormulaC61H111NO9Si
Molecular Weight1030.64 g/mol
Exact Mass1029.80
IUPAC Name[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@H](O)[C@@H](COC(C)(C)C)O[C@@]1(Cc1ccccc1)O[SiH](C)C
InChIInChI=1S/C61H111NO9Si/c1-9-12-15-18-21-24-26-29-32-35-41-46-55(64)68-52(45-40-34-31-28-23-20-17-14-11-3)48-54(63)62-59-58(69-56(65)47-42-36-33-30-27-25-22-19-16-13-10-2)57(66)53(50-67-60(4,5)6)70-61(59,71-72(7)8)49-51-43-38-37-39-44-51/h37-39,43-44,52-53,57-59,66,72H,9-36,40-42,45-50H2,1-8H3,(H,62,63)/t52-,53-,57-,58+,59-,61+/m1/s1
InChIKeyYIVSWJLCJUDTGN-QJEGRNQWSA-N
XLogP15.52
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.64
LogP ≤ 515.52
H-Bond Donors ≤ 52
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 [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
[(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate
CID 173389589
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
CID 88607862
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 88607646
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-[(Z)-10-phenyldec-7-enoyl]oxytetradecanoyl]amino]-6-phenylmethoxyoxan-4-yl] (Z)-10-phenyldec-7-enoate
CID 88607843
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54281383
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-(4-phenylbutanoyloxy)tetradecanoyl]amino]-3-sulfooxyoxan-4-yl] 4-phenylbutanoate
CID 54135870
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
CID 162525080
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 57267531

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate (CID 173225425) is [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@H](O)[C@@H](COC(C)(C)C)O[C@@]1(Cc1ccccc1)O[SiH](C)C.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The InChIKey is YIVSWJLCJUDTGN-QJEGRNQWSA-N. The full InChI is InChI=1S/C61H111NO9Si/c1-9-12-15-18-21-24-26-29-32-35-41-46-55(64)68-52(45-40-34-31-28-23-20-17-14-11-3)48-54(63)62-59-58(69-56(65)47-42-36-33-30-27-25-22-19-16-13-10-2)57(66)53(50-67-60(4,5)6)70-61(59,71-72(7)8)49-51-43-38-37-39-44-51/h37-39,43-44,52-53,57-59,66,72H,9-36,40-42,45-50H2,1-8H3,(H,62,63)/t52-,53-,57-,58+,59-,61+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
[(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate has a molecular weight of 1030.64 g/mol, XLogP of 15.52, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2-benzyl-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate is sourced from PubChem (CID 173225425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).