tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate

C30H42Na4O24 — CID 155609862

IUPACtetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
SMILESCO[C@H]1O[C@@H](C(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](C)[C@H](O)C2OCCOC2C(O)[C@@H](O[C@@H]3C(C(=O)[O-])O[C@@H](C)C(O)[C@H]3O)O[C@@H](C(=O)[O-])[C@@H]2OC)C(O)C1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H46O24.4Na/c1-7-9(31)19(30(50-15(7)24(37)38)52-18-12(34)13(35)28(46-4)53-22(18)26(41)42)48-6-5-47-16-14(36)29(54-23(27(43)44)20(16)45-3)51-17-11(33)10(32)8(2)49-21(17)25(39)40;;;;/h7-23,28-36H,5-6H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4/t7-,8-,9-,10?,11+,12?,13?,14?,15?,16?,17-,18+,19?,20+,21?,22+,23+,28-,29-,30-;;;;/m0..../s1
InChIKeyJTCKZTMDSDFTDI-YUBYYGAASA-J
MW878.60 g/mol
LogP-23.03
Rot. Bonds15

About tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate

tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate (PubChem CID 155609862) has the molecular formula C30H42Na4O24 and a molecular weight of 878.60 g/mol. Its IUPAC name is tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Nametetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
PubChem CID155609862
Molecular FormulaC30H42Na4O24
Molecular Weight878.60 g/mol
Exact Mass878.17
IUPAC Nametetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
SMILESCO[C@H]1O[C@@H](C(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](C)[C@H](O)C2OCCOC2C(O)[C@@H](O[C@@H]3C(C(=O)[O-])O[C@@H](C)C(O)[C@H]3O)O[C@@H](C(=O)[O-])[C@@H]2OC)C(O)C1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H46O24.4Na/c1-7-9(31)19(30(50-15(7)24(37)38)52-18-12(34)13(35)28(46-4)53-22(18)26(41)42)48-6-5-47-16-14(36)29(54-23(27(43)44)20(16)45-3)51-17-11(33)10(32)8(2)49-21(17)25(39)40;;;;/h7-23,28-36H,5-6H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4/t7-,8-,9-,10?,11+,12?,13?,14?,15?,16?,17-,18+,19?,20+,21?,22+,23+,28-,29-,30-;;;;/m0..../s1
InChIKeyJTCKZTMDSDFTDI-YUBYYGAASA-J
XLogP-23.03
TPSA374.20 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.60
LogP ≤ 5-23.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate with MolForge

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Related Compounds

calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
(2R,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 14237331
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
CID 102278158
(2R,3S,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58019724
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101072516
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The IUPAC name of tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate (CID 155609862) is tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate.
What is the SMILES notation for tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The canonical SMILES for tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate is CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](C)[C@H](O)C2OCCOC2C(O)[C@@H](O[C@@H]3C(C(=O)[O-])O[C@@H](C)C(O)[C@H]3O)O[C@@H](C(=O)[O-])[C@@H]2OC)C(O)C1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
The InChIKey is JTCKZTMDSDFTDI-YUBYYGAASA-J. The full InChI is InChI=1S/C30H46O24.4Na/c1-7-9(31)19(30(50-15(7)24(37)38)52-18-12(34)13(35)28(46-4)53-22(18)26(41)42)48-6-5-47-16-14(36)29(54-23(27(43)44)20(16)45-3)51-17-11(33)10(32)8(2)49-21(17)25(39)40;;;;/h7-23,28-36H,5-6H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4/t7-,8-,9-,10?,11+,12?,13?,14?,15?,16?,17-,18+,19?,20+,21?,22+,23+,28-,29-,30-;;;;/m0..../s1.
What are the key properties of tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate?
tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate has a molecular weight of 878.60 g/mol, XLogP of -23.03, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate is sourced from PubChem (CID 155609862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).