[(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

C64H115NO10Si — CID 15114803

IUPAC[(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
SMILESC=CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C64H115NO10Si/c1-10-14-17-20-23-26-27-30-33-36-42-47-58(67)73-55(46-41-35-32-29-25-22-19-16-12-3)50-59(68)75-62-60(63(70-48-13-4)74-56(61(62)69)52-72-76(8,9)64(5,6)7)65-57(66)49-54(71-51-53-43-38-37-39-44-53)45-40-34-31-28-24-21-18-15-11-2/h13,37-39,43-44,54-56,60-63,69H,4,10-12,14-36,40-42,45-52H2,1-3,5-9H3,(H,65,66)/t54-,55+,56+,60+,61+,62+,63-/m0/s1
InChIKeyCHYQBAFGWNHOIJ-NJSBADRSSA-N
MW1086.71 g/mol
LogP16.51
Rot. Bonds48

About [(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

[(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 (PubChem CID 15114803) has the molecular formula C64H115NO10Si and a molecular weight of 1086.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15114803
Molecular FormulaC64H115NO10Si
Molecular Weight1086.71 g/mol
Exact Mass1085.83
IUPAC Name[(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
SMILESC=CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C64H115NO10Si/c1-10-14-17-20-23-26-27-30-33-36-42-47-58(67)73-55(46-41-35-32-29-25-22-19-16-12-3)50-59(68)75-62-60(63(70-48-13-4)74-56(61(62)69)52-72-76(8,9)64(5,6)7)65-57(66)49-54(71-51-53-43-38-37-39-44-53)45-40-34-31-28-24-21-18-15-11-2/h13,37-39,43-44,54-56,60-63,69H,4,10-12,14-36,40-42,45-52H2,1-3,5-9H3,(H,65,66)/t54-,55+,56+,60+,61+,62+,63-/m0/s1
InChIKeyCHYQBAFGWNHOIJ-NJSBADRSSA-N
XLogP16.51
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.71
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is CHYQBAFGWNHOIJ-NJSBADRSSA-N. The full InChI is InChI=1S/C64H115NO10Si/c1-10-14-17-20-23-26-27-30-33-36-42-47-58(67)73-55(46-41-35-32-29-25-22-19-16-12-3)50-59(68)75-62-60(63(70-48-13-4)74-56(61(62)69)52-72-76(8,9)64(5,6)7)65-57(66)49-54(71-51-53-43-38-37-39-44-53)45-40-34-31-28-24-21-18-15-11-2/h13,37-39,43-44,54-56,60-63,69H,4,10-12,14-36,40-42,45-52H2,1-3,5-9H3,(H,65,66)/t54-,55+,56+,60+,61+,62+,63-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1086.71 g/mol, XLogP of 16.51, 48 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15114803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).