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

C56H89NNa2O15S2 — CID 90664073

IUPACdisodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C56H91NO15S2.2Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(66-42-47-36-30-28-31-37-47)49(57-52(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-68-56-55(67-43-48-38-32-29-33-39-48)54(72-74(63,64)65)53(70-46(3)58)51(71-56)45-69-73(60,61)62;;/h28-34,36-40,49-51,53-56H,4-27,35,41-45H2,1-3H3,(H,57,59)(H,60,61,62)(H,63,64,65);;/q;2*+1/p-2/b40-34+;;/t49-,50+,51-,53+,54-,55-,56+;;/m0../s1
InChIKeyBNJBWHXZAUUEDR-CAWLHOCZSA-L
MW1126.43 g/mol
LogP5.38
Rot. Bonds44

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

disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 90664073) has the molecular formula C56H89NNa2O15S2 and a molecular weight of 1126.43 g/mol. Its IUPAC name is disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID90664073
Molecular FormulaC56H89NNa2O15S2
Molecular Weight1126.43 g/mol
Exact Mass1125.55
IUPAC Namedisodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C56H91NO15S2.2Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(66-42-47-36-30-28-31-37-47)49(57-52(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-68-56-55(67-43-48-38-32-29-33-39-48)54(72-74(63,64)65)53(70-46(3)58)51(71-56)45-69-73(60,61)62;;/h28-34,36-40,49-51,53-56H,4-27,35,41-45H2,1-3H3,(H,57,59)(H,60,61,62)(H,63,64,65);;/q;2*+1/p-2/b40-34+;;/t49-,50+,51-,53+,54-,55-,56+;;/m0../s1
InChIKeyBNJBWHXZAUUEDR-CAWLHOCZSA-L
XLogP5.38
TPSA225.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 90664073) is disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is BNJBWHXZAUUEDR-CAWLHOCZSA-L. The full InChI is InChI=1S/C56H91NO15S2.2Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-50(66-42-47-36-30-28-31-37-47)49(57-52(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)44-68-56-55(67-43-48-38-32-29-33-39-48)54(72-74(63,64)65)53(70-46(3)58)51(71-56)45-69-73(60,61)62;;/h28-34,36-40,49-51,53-56H,4-27,35,41-45H2,1-3H3,(H,57,59)(H,60,61,62)(H,63,64,65);;/q;2*+1/p-2/b40-34+;;/t49-,50+,51-,53+,54-,55-,56+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 1126.43 g/mol, XLogP of 5.38, 44 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 90664073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).