3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid

C21H34O17 — CID 174110097

IUPAC3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid
SMILESC[C@H]1OC([C@]2(O)CO[C@H](CO)[C@@H](O)[C@@]2(O)C2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)C2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34O17/c1-6-11(26)13(28)15(30)18(37-6)20(33)5-36-7(3-22)17(32)21(20,34)19-16(31)14(29)12(27)8(38-19)4-35-10(25)2-9(23)24/h6-8,11-19,22,26-34H,2-5H2,1H3,(H,23,24)/t6-,7-,8+,11-,12+,13+,14-,15-,16?,17-,18?,19?,20-,21-/m1/s1
InChIKeyNRPJCLZDXNTHBT-RTFYTHELSA-N
MW558.49 g/mol
LogP-7.06
Rot. Bonds7

About 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid (PubChem CID 174110097) has the molecular formula C21H34O17 and a molecular weight of 558.49 g/mol. Its IUPAC name is 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid
PubChem CID174110097
Molecular FormulaC21H34O17
Molecular Weight558.49 g/mol
Exact Mass558.18
IUPAC Name3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid
SMILESC[C@H]1OC([C@]2(O)CO[C@H](CO)[C@@H](O)[C@@]2(O)C2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)C2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34O17/c1-6-11(26)13(28)15(30)18(37-6)20(33)5-36-7(3-22)17(32)21(20,34)19-16(31)14(29)12(27)8(38-19)4-35-10(25)2-9(23)24/h6-8,11-19,22,26-34H,2-5H2,1H3,(H,23,24)/t6-,7-,8+,11-,12+,13+,14-,15-,16?,17-,18?,19?,20-,21-/m1/s1
InChIKeyNRPJCLZDXNTHBT-RTFYTHELSA-N
XLogP-7.06
TPSA293.59 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 5-7.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
CID 135325179
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
CID 44538333
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-3-yl]acetamide
CID 54102561
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 175303610
3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162898204
3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 163193475
(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate
CID 142335549
N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxan-3-yl]acetamide
CID 57018158
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid (CID 174110097) is 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid is C[C@H]1OC([C@]2(O)CO[C@H](CO)[C@@H](O)[C@@]2(O)C2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)C2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid?
The InChIKey is NRPJCLZDXNTHBT-RTFYTHELSA-N. The full InChI is InChI=1S/C21H34O17/c1-6-11(26)13(28)15(30)18(37-6)20(33)5-36-7(3-22)17(32)21(20,34)19-16(31)14(29)12(27)8(38-19)4-35-10(25)2-9(23)24/h6-8,11-19,22,26-34H,2-5H2,1H3,(H,23,24)/t6-,7-,8+,11-,12+,13+,14-,15-,16?,17-,18?,19?,20-,21-/m1/s1.
What are the key properties of 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 558.49 g/mol, XLogP of -7.06, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-4-yl]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 174110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).