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

C63H96NNaO12S — CID 90664077

IUPACsodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C63H97NO12S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-57(71-48-54-41-33-29-34-42-54)56(64-59(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)50-73-63-62(72-49-55-43-35-30-36-44-55)61(76-77(67,68)69)60(74-52(3)65)58(75-63)51-70-47-53-39-31-28-32-40-53;/h28-37,39-45,56-58,60-63H,4-27,38,46-51H2,1-3H3,(H,64,66)(H,67,68,69);/q;+1/p-1/b45-37+;/t56-,57+,58-,60+,61-,62-,63+;/m0./s1
InChIKeyBBWCECGHPANWFY-YFLYATGTSA-M
MW1114.51 g/mol
LogP11.12
Rot. Bonds45

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

sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate (PubChem CID 90664077) has the molecular formula C63H96NNaO12S and a molecular weight of 1114.51 g/mol. Its IUPAC name is sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
PubChem CID90664077
Molecular FormulaC63H96NNaO12S
Molecular Weight1114.51 g/mol
Exact Mass1113.66
IUPAC Namesodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C63H97NO12S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-57(71-48-54-41-33-29-34-42-54)56(64-59(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)50-73-63-62(72-49-55-43-35-30-36-44-55)61(76-77(67,68)69)60(74-52(3)65)58(75-63)51-70-47-53-39-31-28-32-40-53;/h28-37,39-45,56-58,60-63H,4-27,38,46-51H2,1-3H3,(H,64,66)(H,67,68,69);/q;+1/p-1/b45-37+;/t56-,57+,58-,60+,61-,62-,63+;/m0./s1
InChIKeyBBWCECGHPANWFY-YFLYATGTSA-M
XLogP11.12
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.51
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate?
The IUPAC name of sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate (CID 90664077) is sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate?
The InChIKey is BBWCECGHPANWFY-YFLYATGTSA-M. The full InChI is InChI=1S/C63H97NO12S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-37-45-57(71-48-54-41-33-29-34-42-54)56(64-59(66)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)50-73-63-62(72-49-55-43-35-30-36-44-55)61(76-77(67,68)69)60(74-52(3)65)58(75-63)51-70-47-53-39-31-28-32-40-53;/h28-37,39-45,56-58,60-63H,4-27,38,46-51H2,1-3H3,(H,64,66)(H,67,68,69);/q;+1/p-1/b45-37+;/t56-,57+,58-,60+,61-,62-,63+;/m0./s1.
What are the key properties of sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate?
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate has a molecular weight of 1114.51 g/mol, XLogP of 11.12, 45 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 90664077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).