methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate

C61H58O26S — CID 23248157

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C61H58O26S/c1-74-39-28-30-40(31-29-39)77-59-50(82-55(67)36-22-12-5-13-23-36)46(44(64)42(79-59)33-76-88(71,72)73)85-60-51(83-56(68)37-24-14-6-15-25-37)45(43(63)41(32-62)78-60)86-61-52(84-57(69)38-26-16-7-17-27-38)48(81-54(66)35-20-10-4-11-21-35)47(49(87-61)58(70)75-2)80-53(65)34-18-8-3-9-19-34/h3-31,41-52,59-64H,32-33H2,1-2H3,(H,71,72,73)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,59-,60+,61-/m1/s1
InChIKeyOCWUISXYDFRBAU-XQGMTGCVSA-N
MW1239.18 g/mol
LogP3.85
Rot. Bonds22

About methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate (PubChem CID 23248157) has the molecular formula C61H58O26S and a molecular weight of 1239.18 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
PubChem CID23248157
Molecular FormulaC61H58O26S
Molecular Weight1239.18 g/mol
Exact Mass1238.29
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C61H58O26S/c1-74-39-28-30-40(31-29-39)77-59-50(82-55(67)36-22-12-5-13-23-36)46(44(64)42(79-59)33-76-88(71,72)73)85-60-51(83-56(68)37-24-14-6-15-25-37)45(43(63)41(32-62)78-60)86-61-52(84-57(69)38-26-16-7-17-27-38)48(81-54(66)35-20-10-4-11-21-35)47(49(87-61)58(70)75-2)80-53(65)34-18-8-3-9-19-34/h3-31,41-52,59-64H,32-33H2,1-2H3,(H,71,72,73)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,59-,60+,61-/m1/s1
InChIKeyOCWUISXYDFRBAU-XQGMTGCVSA-N
XLogP3.85
TPSA346.70 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.18
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate (CID 23248157) is methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate?
The InChIKey is OCWUISXYDFRBAU-XQGMTGCVSA-N. The full InChI is InChI=1S/C61H58O26S/c1-74-39-28-30-40(31-29-39)77-59-50(82-55(67)36-22-12-5-13-23-36)46(44(64)42(79-59)33-76-88(71,72)73)85-60-51(83-56(68)37-24-14-6-15-25-37)45(43(63)41(32-62)78-60)86-61-52(84-57(69)38-26-16-7-17-27-38)48(81-54(66)35-20-10-4-11-21-35)47(49(87-61)58(70)75-2)80-53(65)34-18-8-3-9-19-34/h3-31,41-52,59-64H,32-33H2,1-2H3,(H,71,72,73)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,59-,60+,61-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate has a molecular weight of 1239.18 g/mol, XLogP of 3.85, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 23248157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).