[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate

C87H157N3O17S — CID 155771521

IUPAC[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OOS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C87H157N3O17S/c1-7-13-19-25-31-34-40-43-52-60-74(102-81(94)63-55-46-37-28-22-16-10-4)68-78(91)88-66-67-101-87-85(90-80(93)70-76(62-54-45-42-36-33-27-21-15-9-3)104-83(96)65-57-48-39-30-24-18-12-6)84(86(106-107-108(97,98)99)77(105-87)72-100-71-73-58-50-49-51-59-73)89-79(92)69-75(61-53-44-41-35-32-26-20-14-8-2)103-82(95)64-56-47-38-29-23-17-11-5/h49-51,58-59,74-77,84-87H,7-48,52-57,60-72H2,1-6H3,(H,88,91)(H,89,92)(H,90,93)(H,97,98,99)/t74-,75-,76-,77-,84+,85-,86-,87-/m1/s1
InChIKeyOWYAUXGLBFEREX-CAVZBZIWSA-N
MW1549.28 g/mol
LogP21.24
Rot. Bonds76

About [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate

[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate (PubChem CID 155771521) has the molecular formula C87H157N3O17S and a molecular weight of 1549.28 g/mol. Its IUPAC name is [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate.

Molecular Properties

Compound Name[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate
PubChem CID155771521
Molecular FormulaC87H157N3O17S
Molecular Weight1549.28 g/mol
Exact Mass1548.12
IUPAC Name[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OOS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C87H157N3O17S/c1-7-13-19-25-31-34-40-43-52-60-74(102-81(94)63-55-46-37-28-22-16-10-4)68-78(91)88-66-67-101-87-85(90-80(93)70-76(62-54-45-42-36-33-27-21-15-9-3)104-83(96)65-57-48-39-30-24-18-12-6)84(86(106-107-108(97,98)99)77(105-87)72-100-71-73-58-50-49-51-59-73)89-79(92)69-75(61-53-44-41-35-32-26-20-14-8-2)103-82(95)64-56-47-38-29-23-17-11-5/h49-51,58-59,74-77,84-87H,7-48,52-57,60-72H2,1-6H3,(H,88,91)(H,89,92)(H,90,93)(H,97,98,99)/t74-,75-,76-,77-,84+,85-,86-,87-/m1/s1
InChIKeyOWYAUXGLBFEREX-CAVZBZIWSA-N
XLogP21.24
TPSA266.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds76
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.28
LogP ≤ 521.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?
The IUPAC name of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate (CID 155771521) is [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate.
What is the SMILES notation for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?
The canonical SMILES for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OOS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?
The InChIKey is OWYAUXGLBFEREX-CAVZBZIWSA-N. The full InChI is InChI=1S/C87H157N3O17S/c1-7-13-19-25-31-34-40-43-52-60-74(102-81(94)63-55-46-37-28-22-16-10-4)68-78(91)88-66-67-101-87-85(90-80(93)70-76(62-54-45-42-36-33-27-21-15-9-3)104-83(96)65-57-48-39-30-24-18-12-6)84(86(106-107-108(97,98)99)77(105-87)72-100-71-73-58-50-49-51-59-73)89-79(92)69-75(61-53-44-41-35-32-26-20-14-8-2)103-82(95)64-56-47-38-29-23-17-11-5/h49-51,58-59,74-77,84-87H,7-48,52-57,60-72H2,1-6H3,(H,88,91)(H,89,92)(H,90,93)(H,97,98,99)/t74-,75-,76-,77-,84+,85-,86-,87-/m1/s1.
What are the key properties of [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate?
[(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate has a molecular weight of 1549.28 g/mol, XLogP of 21.24, 76 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2R,3R,4S,5S,6R)-3,4-bis[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(phenylmethoxymethyl)-5-sulfoperoxyoxan-2-yl]oxyethylamino]-1-oxotetradecan-3-yl] decanoate is sourced from PubChem (CID 155771521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).