(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid

C24H38O13 — CID 58700667

IUPAC(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid
SMILESCC1[C@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(C(=O)O)O[C@@H](O)C(C)[C@@H]3C)C(C)[C@@H]2C)OC(C(=O)O)[C@@H](O)[C@H]1C
InChIInChI=1S/C24H38O13/c1-7-11(5)23(36-16(13(7)25)19(26)27)35-15-9(3)12(6)24(37-18(15)21(30)31)34-14-8(2)10(4)22(32)33-17(14)20(28)29/h7-18,22-25,32H,1-6H3,(H,26,27)(H,28,29)(H,30,31)/t7-,8-,9-,10?,11?,12?,13-,14-,15-,16?,17?,18?,22+,23+,24+/m0/s1
InChIKeyBBIFMNKNUKWJIG-BKPZRVQZSA-N
MW534.56 g/mol
LogP0.36
Rot. Bonds7

About (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid

(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid (PubChem CID 58700667) has the molecular formula C24H38O13 and a molecular weight of 534.56 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid
PubChem CID58700667
Molecular FormulaC24H38O13
Molecular Weight534.56 g/mol
Exact Mass534.23
IUPAC Name(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid
SMILESCC1[C@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(C(=O)O)O[C@@H](O)C(C)[C@@H]3C)C(C)[C@@H]2C)OC(C(=O)O)[C@@H](O)[C@H]1C
InChIInChI=1S/C24H38O13/c1-7-11(5)23(36-16(13(7)25)19(26)27)35-15-9(3)12(6)24(37-18(15)21(30)31)34-14-8(2)10(4)22(32)33-17(14)20(28)29/h7-18,22-25,32H,1-6H3,(H,26,27)(H,28,29)(H,30,31)/t7-,8-,9-,10?,11?,12?,13-,14-,15-,16?,17?,18?,22+,23+,24+/m0/s1
InChIKeyBBIFMNKNUKWJIG-BKPZRVQZSA-N
XLogP0.36
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 10521921
alpha-D-GlcA4Me-(1->2)-beta-D-Xyl-(1->4)-beta-D-Xyl
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GlyTouCan:G95802QW
CID 78382737
Dricoid
CID 131752735
sodium (2S)-3-cyclohexyl-2-[(2S,3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 70689898
sodium (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 90664193
GlyTouCan:G84784RW
CID 139291888
2-O-(3-O-alpha-D-Glucopyranuronosyl-alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose
CID 21575403
Kribelloside A
CID 139589419
Kribelloside C
CID 139589421
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 162842789
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 162917686

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid (CID 58700667) is (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid is CC1[C@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(C(=O)O)O[C@@H](O)C(C)[C@@H]3C)C(C)[C@@H]2C)OC(C(=O)O)[C@@H](O)[C@H]1C.
What is the InChIKey of (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid?
The InChIKey is BBIFMNKNUKWJIG-BKPZRVQZSA-N. The full InChI is InChI=1S/C24H38O13/c1-7-11(5)23(36-16(13(7)25)19(26)27)35-15-9(3)12(6)24(37-18(15)21(30)31)34-14-8(2)10(4)22(32)33-17(14)20(28)29/h7-18,22-25,32H,1-6H3,(H,26,27)(H,28,29)(H,30,31)/t7-,8-,9-,10?,11?,12?,13-,14-,15-,16?,17?,18?,22+,23+,24+/m0/s1.
What are the key properties of (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid?
(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 58700667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).