sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate

C110H185NaO18S — CID 24786771

IUPACsodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)[O-])[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OCc1ccccc1.[Na+]
InChIInChI=1S/C110H186O18S.Na/c1-8-12-16-20-24-28-32-36-39-41-45-47-51-55-59-66-76-91(5)106(112)121-89-97-100(118-86-94-79-69-63-70-80-94)102(120-88-96-83-73-65-74-84-96)105(128-129(115,116)117)110(124-97)127-109-104(125-99(111)85-75-62-58-54-50-43-35-31-27-23-19-15-11-4)103(126-108(114)93(7)78-68-61-57-53-49-44-38-34-30-26-22-18-14-10-3)101(119-87-95-81-71-64-72-82-95)98(123-109)90-122-107(113)92(6)77-67-60-56-52-48-46-42-40-37-33-29-25-21-17-13-9-2;/h63-65,69-74,79-84,91-93,97-98,100-105,109-110H,8-62,66-68,75-78,85-90H2,1-7H3,(H,115,116,117);/q;+1/p-1/t91-,92-,93-,97+,98+,100+,101+,102-,103-,104+,105+,109+,110+;/m0./s1
InChIKeyUXVQETIXRFELSA-DASUDZFPSA-M
MW1850.73 g/mol
LogP26.53
Rot. Bonds85

About sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate

sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate (PubChem CID 24786771) has the molecular formula C110H185NaO18S and a molecular weight of 1850.73 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate
PubChem CID24786771
Molecular FormulaC110H185NaO18S
Molecular Weight1850.73 g/mol
Exact Mass1849.32
IUPAC Namesodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)[O-])[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OCc1ccccc1.[Na+]
InChIInChI=1S/C110H186O18S.Na/c1-8-12-16-20-24-28-32-36-39-41-45-47-51-55-59-66-76-91(5)106(112)121-89-97-100(118-86-94-79-69-63-70-80-94)102(120-88-96-83-73-65-74-84-96)105(128-129(115,116)117)110(124-97)127-109-104(125-99(111)85-75-62-58-54-50-43-35-31-27-23-19-15-11-4)103(126-108(114)93(7)78-68-61-57-53-49-44-38-34-30-26-22-18-14-10-3)101(119-87-95-81-71-64-72-82-95)98(123-109)90-122-107(113)92(6)77-67-60-56-52-48-46-42-40-37-33-29-25-21-17-13-9-2;/h63-65,69-74,79-84,91-93,97-98,100-105,109-110H,8-62,66-68,75-78,85-90H2,1-7H3,(H,115,116,117);/q;+1/p-1/t91-,92-,93-,97+,98+,100+,101+,102-,103-,104+,105+,109+,110+;/m0./s1
InChIKeyUXVQETIXRFELSA-DASUDZFPSA-M
XLogP26.53
TPSA227.01 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds85
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.73
LogP ≤ 526.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
[(1R,2S,3R,4S,5S,6R)-2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] octanoate
CID 101231275
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643
[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
CID 89005949
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate?
The IUPAC name of sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate (CID 24786771) is sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate?
The canonical SMILES for sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate is CCCCCCCCCCCCCCCCCC[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)[O-])[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OCc1ccccc1.[Na+].
What is the InChIKey of sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate?
The InChIKey is UXVQETIXRFELSA-DASUDZFPSA-M. The full InChI is InChI=1S/C110H186O18S.Na/c1-8-12-16-20-24-28-32-36-39-41-45-47-51-55-59-66-76-91(5)106(112)121-89-97-100(118-86-94-79-69-63-70-80-94)102(120-88-96-83-73-65-74-84-96)105(128-129(115,116)117)110(124-97)127-109-104(125-99(111)85-75-62-58-54-50-43-35-31-27-23-19-15-11-4)103(126-108(114)93(7)78-68-61-57-53-49-44-38-34-30-26-22-18-14-10-3)101(119-87-95-81-71-64-72-82-95)98(123-109)90-122-107(113)92(6)77-67-60-56-52-48-46-42-40-37-33-29-25-21-17-13-9-2;/h63-65,69-74,79-84,91-93,97-98,100-105,109-110H,8-62,66-68,75-78,85-90H2,1-7H3,(H,115,116,117);/q;+1/p-1/t91-,92-,93-,97+,98+,100+,101+,102-,103-,104+,105+,109+,110+;/m0./s1.
What are the key properties of sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate?
sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate has a molecular weight of 1850.73 g/mol, XLogP of 26.53, 85 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate is sourced from PubChem (CID 24786771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).