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

C47H81NNa2O14S2 — CID 90664075

IUPACdisodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(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](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C47H83NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(58-36-39-32-28-27-29-33-39)40(48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-47-46(62-64(55,56)57)45(51)44(50)42(61-47)38-60-63(52,53)54;;/h27-30,32-34,40-42,44-47,50-51H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b34-30+;;/t40-,41+,42-,44+,45-,46-,47+;;/m0../s1
InChIKeyCSRIOCYLRPLFGX-BNLRPLMFSA-L
MW994.27 g/mol
LogP2.59
Rot. Bonds40

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

disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 90664075) has the molecular formula C47H81NNa2O14S2 and a molecular weight of 994.27 g/mol. Its IUPAC name is disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID90664075
Molecular FormulaC47H81NNa2O14S2
Molecular Weight994.27 g/mol
Exact Mass993.49
IUPAC Namedisodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(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](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C47H83NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(58-36-39-32-28-27-29-33-39)40(48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-47-46(62-64(55,56)57)45(51)44(50)42(61-47)38-60-63(52,53)54;;/h27-30,32-34,40-42,44-47,50-51H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b34-30+;;/t40-,41+,42-,44+,45-,46-,47+;;/m0../s1
InChIKeyCSRIOCYLRPLFGX-BNLRPLMFSA-L
XLogP2.59
TPSA230.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.27
LogP ≤ 52.59
H-Bond Donors ≤ 53
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;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 90664075) is disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(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](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is CSRIOCYLRPLFGX-BNLRPLMFSA-L. The full InChI is InChI=1S/C47H83NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(58-36-39-32-28-27-29-33-39)40(48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-47-46(62-64(55,56)57)45(51)44(50)42(61-47)38-60-63(52,53)54;;/h27-30,32-34,40-42,44-47,50-51H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b34-30+;;/t40-,41+,42-,44+,45-,46-,47+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 994.27 g/mol, XLogP of 2.59, 40 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 90664075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).