disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate

C34H52Na2O23 — CID 133126839

IUPACdisodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate
SMILESCC(=O)CC1C(CO[C@@H]2OC(C(=O)[O-])[C@@H](COC[C@@H]3OC(CO)[C@@H](O)C(CO[C@@H]4OC(C(=O)[O-])[C@@H](O)C(O)C4O)C3CC(C)=O)C(O)C2O)[C@H](O)C(CO)O[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C34H54O23.2Na/c1-11(37)3-13-15(8-52-34-27(45)24(42)25(43)29(57-34)31(48)49)21(39)18(5-35)54-20(13)10-51-7-17-23(41)26(44)33(56-28(17)30(46)47)53-9-16-14(4-12(2)38)32(50)55-19(6-36)22(16)40;;/h13-29,32-36,39-45,50H,3-10H2,1-2H3,(H,46,47)(H,48,49);;/q;2*+1/p-2/t13?,14?,15?,16?,17-,18?,19?,20-,21-,22-,23?,24?,25-,26?,27?,28?,29?,32+,33+,34+;;/m0../s1
InChIKeyHPPQJXKWCCQAAW-LSLFBYGGSA-L
MW874.75 g/mol
LogP-14.97
Rot. Bonds18

About disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate

disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 133126839) has the molecular formula C34H52Na2O23 and a molecular weight of 874.75 g/mol. Its IUPAC name is disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID133126839
Molecular FormulaC34H52Na2O23
Molecular Weight874.75 g/mol
Exact Mass874.27
IUPAC Namedisodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate
SMILESCC(=O)CC1C(CO[C@@H]2OC(C(=O)[O-])[C@@H](COC[C@@H]3OC(CO)[C@@H](O)C(CO[C@@H]4OC(C(=O)[O-])[C@@H](O)C(O)C4O)C3CC(C)=O)C(O)C2O)[C@H](O)C(CO)O[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C34H54O23.2Na/c1-11(37)3-13-15(8-52-34-27(45)24(42)25(43)29(57-34)31(48)49)21(39)18(5-35)54-20(13)10-51-7-17-23(41)26(44)33(56-28(17)30(46)47)53-9-16-14(4-12(2)38)32(50)55-19(6-36)22(16)40;;/h13-29,32-36,39-45,50H,3-10H2,1-2H3,(H,46,47)(H,48,49);;/q;2*+1/p-2/t13?,14?,15?,16?,17-,18?,19?,20-,21-,22-,23?,24?,25-,26?,27?,28?,29?,32+,33+,34+;;/m0../s1
InChIKeyHPPQJXKWCCQAAW-LSLFBYGGSA-L
XLogP-14.97
TPSA381.31 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.75
LogP ≤ 5-14.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 123775297
1-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propan-2-one
CID 149329186
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 89253906
[(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 59913810
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
(3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 25193858
(3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 22524354
(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 162942189

Frequently Asked Questions

What is the IUPAC name of disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate (CID 133126839) is disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate is CC(=O)CC1C(CO[C@@H]2OC(C(=O)[O-])[C@@H](COC[C@@H]3OC(CO)[C@@H](O)C(CO[C@@H]4OC(C(=O)[O-])[C@@H](O)C(O)C4O)C3CC(C)=O)C(O)C2O)[C@H](O)C(CO)O[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is HPPQJXKWCCQAAW-LSLFBYGGSA-L. The full InChI is InChI=1S/C34H54O23.2Na/c1-11(37)3-13-15(8-52-34-27(45)24(42)25(43)29(57-34)31(48)49)21(39)18(5-35)54-20(13)10-51-7-17-23(41)26(44)33(56-28(17)30(46)47)53-9-16-14(4-12(2)38)32(50)55-19(6-36)22(16)40;;/h13-29,32-36,39-45,50H,3-10H2,1-2H3,(H,46,47)(H,48,49);;/q;2*+1/p-2/t13?,14?,15?,16?,17-,18?,19?,20-,21-,22-,23?,24?,25-,26?,27?,28?,29?,32+,33+,34+;;/m0../s1.
What are the key properties of disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate?
disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 874.75 g/mol, XLogP of -14.97, 18 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S,6R)-3-[[(2R,5S)-4-[[(2R,5S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]methoxymethyl]-6-[[(2R,5S)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 133126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).