trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate

C49H55Na3O23S3 — CID 101241666

IUPACtrisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C49H58O23S3.3Na/c1-5-26-60-47-43(61-27-33-18-10-6-11-19-33)41(38(30(2)64-47)71-74(54,55)56)68-49-45(63-29-35-22-14-8-15-23-35)42(39(32(4)66-49)72-75(57,58)59)69-48-44(62-28-34-20-12-7-13-21-34)40(37(31(3)65-48)70-73(51,52)53)67-46(50)36-24-16-9-17-25-36;;;/h5-25,30-32,37-45,47-49H,1,26-29H2,2-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/t30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,47+,48-,49-;;;/m0.../s1
InChIKeyHQCMLEXBAAJSGW-HMDHWXQGSA-K
MW1177.13 g/mol
LogP-5.28
Rot. Bonds24

About trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate

trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate (PubChem CID 101241666) has the molecular formula C49H55Na3O23S3 and a molecular weight of 1177.13 g/mol. Its IUPAC name is trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate.

Molecular Properties

Compound Nametrisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
PubChem CID101241666
Molecular FormulaC49H55Na3O23S3
Molecular Weight1177.13 g/mol
Exact Mass1176.20
IUPAC Nametrisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C49H58O23S3.3Na/c1-5-26-60-47-43(61-27-33-18-10-6-11-19-33)41(38(30(2)64-47)71-74(54,55)56)68-49-45(63-29-35-22-14-8-15-23-35)42(39(32(4)66-49)72-75(57,58)59)69-48-44(62-28-34-20-12-7-13-21-34)40(37(31(3)65-48)70-73(51,52)53)67-46(50)36-24-16-9-17-25-36;;;/h5-25,30-32,37-45,47-49H,1,26-29H2,2-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/t30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,47+,48-,49-;;;/m0.../s1
InChIKeyHQCMLEXBAAJSGW-HMDHWXQGSA-K
XLogP-5.28
TPSA308.66 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.13
LogP ≤ 5-5.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541688
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(methoxycarbonyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyl-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102502438
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197

Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate?
The IUPAC name of trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate (CID 101241666) is trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate.
What is the SMILES notation for trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate?
The canonical SMILES for trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate is C=CCO[C@@H]1O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate?
The InChIKey is HQCMLEXBAAJSGW-HMDHWXQGSA-K. The full InChI is InChI=1S/C49H58O23S3.3Na/c1-5-26-60-47-43(61-27-33-18-10-6-11-19-33)41(38(30(2)64-47)71-74(54,55)56)68-49-45(63-29-35-22-14-8-15-23-35)42(39(32(4)66-49)72-75(57,58)59)69-48-44(62-28-34-20-12-7-13-21-34)40(37(31(3)65-48)70-73(51,52)53)67-46(50)36-24-16-9-17-25-36;;;/h5-25,30-32,37-45,47-49H,1,26-29H2,2-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/t30-,31-,32-,37+,38+,39+,40+,41+,42+,43-,44-,45-,47+,48-,49-;;;/m0.../s1.
What are the key properties of trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate?
trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate has a molecular weight of 1177.13 g/mol, XLogP of -5.28, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate is sourced from PubChem (CID 101241666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).