[(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

C46H73NO12SSi — CID 54135870

IUPAC[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C46H73NO12SSi/c1-7-8-9-10-11-12-13-14-21-30-37(56-40(49)31-22-28-35-24-17-15-18-25-35)33-39(48)47-42-44(58-41(50)32-23-29-36-26-19-16-20-27-36)43(59-60(52,53)54)38(57-45(42)51)34-55-61(5,6)46(2,3)4/h15-20,24-27,37-38,42-45,51H,7-14,21-23,28-34H2,1-6H3,(H,47,48)(H,52,53,54)/t37-,38-,42-,43-,44-,45?/m1/s1
InChIKeyNXQPIKIPBMRYJN-XEALDCRCSA-N
MW892.24 g/mol
LogP8.58
Rot. Bonds28

About [(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

[(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 (PubChem CID 54135870) has the molecular formula C46H73NO12SSi and a molecular weight of 892.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54135870
Molecular FormulaC46H73NO12SSi
Molecular Weight892.24 g/mol
Exact Mass891.46
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C46H73NO12SSi/c1-7-8-9-10-11-12-13-14-21-30-37(56-40(49)31-22-28-35-24-17-15-18-25-35)33-39(48)47-42-44(58-41(50)32-23-29-36-26-19-16-20-27-36)43(59-60(52,53)54)38(57-45(42)51)34-55-61(5,6)46(2,3)4/h15-20,24-27,37-38,42-45,51H,7-14,21-23,28-34H2,1-6H3,(H,47,48)(H,52,53,54)/t37-,38-,42-,43-,44-,45?/m1/s1
InChIKeyNXQPIKIPBMRYJN-XEALDCRCSA-N
XLogP8.58
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 15487095
[(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]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
[(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)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
[(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]-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,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is NXQPIKIPBMRYJN-XEALDCRCSA-N. The full InChI is InChI=1S/C46H73NO12SSi/c1-7-8-9-10-11-12-13-14-21-30-37(56-40(49)31-22-28-35-24-17-15-18-25-35)33-39(48)47-42-44(58-41(50)32-23-29-36-26-19-16-20-27-36)43(59-60(52,53)54)38(57-45(42)51)34-55-61(5,6)46(2,3)4/h15-20,24-27,37-38,42-45,51H,7-14,21-23,28-34H2,1-6H3,(H,47,48)(H,52,53,54)/t37-,38-,42-,43-,44-,45?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 892.24 g/mol, XLogP of 8.58, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54135870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).