disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate

C61H93NNa2O14S2 — CID 90664091

IUPACdisodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C61H95NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-55(70-46-51-38-30-27-31-39-51)54(62-57(63)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)49-73-61-60(72-48-53-42-34-29-35-43-53)59(71-47-52-40-32-28-33-41-52)58(76-78(67,68)69)56(75-61)50-74-77(64,65)66;;/h27-36,38-44,54-56,58-61H,3-26,37,45-50H2,1-2H3,(H,62,63)(H,64,65,66)(H,67,68,69);;/q;2*+1/p-2/b44-36+;;/t54-,55+,56-,58+,59-,60-,61+;;/m0../s1
InChIKeyZYCOYRCKHGMQSM-OKIKURPWSA-L
MW1174.52 g/mol
LogP7.04
Rot. Bonds46

About disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate

disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 90664091) has the molecular formula C61H93NNa2O14S2 and a molecular weight of 1174.52 g/mol. Its IUPAC name is disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID90664091
Molecular FormulaC61H93NNa2O14S2
Molecular Weight1174.52 g/mol
Exact Mass1173.58
IUPAC Namedisodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C61H95NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-55(70-46-51-38-30-27-31-39-51)54(62-57(63)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)49-73-61-60(72-48-53-42-34-29-35-43-53)59(71-47-52-40-32-28-33-41-52)58(76-78(67,68)69)56(75-61)50-74-77(64,65)66;;/h27-36,38-44,54-56,58-61H,3-26,37,45-50H2,1-2H3,(H,62,63)(H,64,65,66)(H,67,68,69);;/q;2*+1/p-2/b44-36+;;/t54-,55+,56-,58+,59-,60-,61+;;/m0../s1
InChIKeyZYCOYRCKHGMQSM-OKIKURPWSA-L
XLogP7.04
TPSA208.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.52
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 90664091) is disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is ZYCOYRCKHGMQSM-OKIKURPWSA-L. The full InChI is InChI=1S/C61H95NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-55(70-46-51-38-30-27-31-39-51)54(62-57(63)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)49-73-61-60(72-48-53-42-34-29-35-43-53)59(71-47-52-40-32-28-33-41-52)58(76-78(67,68)69)56(75-61)50-74-77(64,65)66;;/h27-36,38-44,54-56,58-61H,3-26,37,45-50H2,1-2H3,(H,62,63)(H,64,65,66)(H,67,68,69);;/q;2*+1/p-2/b44-36+;;/t54-,55+,56-,58+,59-,60-,61+;;/m0../s1.
What are the key properties of disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate?
disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 1174.52 g/mol, XLogP of 7.04, 46 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 90664091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).