trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

C49H68N3Na3O35 — CID 11658235

IUPACtrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILESCOc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C49H71N3O35.3Na/c1-12(56)50-20-26(62)23(59)17(9-53)77-44(20)82-35-28(64)31(67)48(86-39(35)42(71)72)80-34-22(52-14(3)58)46(79-19(11-55)25(34)61)84-37-29(65)32(68)49(87-40(37)43(73)74)81-33-21(51-13(2)57)45(78-18(10-54)24(33)60)83-36-27(63)30(66)47(85-38(36)41(69)70)76-16-7-5-15(75-4)6-8-16;;;/h5-8,17-40,44-49,53-55,59-68H,9-11H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,69,70)(H,71,72)(H,73,74);;;/q;3*+1/p-3/t17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,44+,45+,46+,47-,48-,49-;;;/m1.../s1
InChIKeyUIKOQGYLNZQHRY-CNOJHFDJSA-K
MW1328.04 g/mol
LogP-24.29
Rot. Bonds22

About trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 11658235) has the molecular formula C49H68N3Na3O35 and a molecular weight of 1328.04 g/mol. Its IUPAC name is trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
PubChem CID11658235
Molecular FormulaC49H68N3Na3O35
Molecular Weight1328.04 g/mol
Exact Mass1327.33
IUPAC Nametrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILESCOc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C49H71N3O35.3Na/c1-12(56)50-20-26(62)23(59)17(9-53)77-44(20)82-35-28(64)31(67)48(86-39(35)42(71)72)80-34-22(52-14(3)58)46(79-19(11-55)25(34)61)84-37-29(65)32(68)49(87-40(37)43(73)74)81-33-21(51-13(2)57)45(78-18(10-54)24(33)60)83-36-27(63)30(66)47(85-38(36)41(69)70)76-16-7-5-15(75-4)6-8-16;;;/h5-8,17-40,44-49,53-55,59-68H,9-11H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,69,70)(H,71,72)(H,73,74);;;/q;3*+1/p-3/t17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,44+,45+,46+,47-,48-,49-;;;/m1.../s1
InChIKeyUIKOQGYLNZQHRY-CNOJHFDJSA-K
XLogP-24.29
TPSA590.67 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms90
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.04
LogP ≤ 5-24.29
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Analyze trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 11658235) is trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is COc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is UIKOQGYLNZQHRY-CNOJHFDJSA-K. The full InChI is InChI=1S/C49H71N3O35.3Na/c1-12(56)50-20-26(62)23(59)17(9-53)77-44(20)82-35-28(64)31(67)48(86-39(35)42(71)72)80-34-22(52-14(3)58)46(79-19(11-55)25(34)61)84-37-29(65)32(68)49(87-40(37)43(73)74)81-33-21(51-13(2)57)45(78-18(10-54)24(33)60)83-36-27(63)30(66)47(85-38(36)41(69)70)76-16-7-5-15(75-4)6-8-16;;;/h5-8,17-40,44-49,53-55,59-68H,9-11H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,69,70)(H,71,72)(H,73,74);;;/q;3*+1/p-3/t17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,44+,45+,46+,47-,48-,49-;;;/m1.../s1.
What are the key properties of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1328.04 g/mol, XLogP of -24.29, 22 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 11658235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).