(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H31NO14 — CID 101066254

IUPAC(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC1=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CN1CC
InChIInChI=1S/C21H31NO14/c1-3-7-15(34-21-14(28)10(24)12(26)17(36-21)19(31)32)8(5-6-22(7)4-2)33-20-13(27)9(23)11(25)16(35-20)18(29)30/h5-6,8-14,16-17,20-21,23-28H,3-4H2,1-2H3,(H,29,30)(H,31,32)/t8?,9-,10-,11-,12-,13+,14+,16-,17-,20+,21+/m0/s1
InChIKeyLNNDLXUDBYZKGX-AMAYQWIOSA-N
MW521.47 g/mol
LogP-3.36
Rot. Bonds8

About (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 101066254) has the molecular formula C21H31NO14 and a molecular weight of 521.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID101066254
Molecular FormulaC21H31NO14
Molecular Weight521.47 g/mol
Exact Mass521.17
IUPAC Name(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC1=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CN1CC
InChIInChI=1S/C21H31NO14/c1-3-7-15(34-21-14(28)10(24)12(26)17(36-21)19(31)32)8(5-6-22(7)4-2)33-20-13(27)9(23)11(25)16(35-20)18(29)30/h5-6,8-14,16-17,20-21,23-28H,3-4H2,1-2H3,(H,29,30)(H,31,32)/t8?,9-,10-,11-,12-,13+,14+,16-,17-,20+,21+/m0/s1
InChIKeyLNNDLXUDBYZKGX-AMAYQWIOSA-N
XLogP-3.36
TPSA236.14 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 5-3.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 101066254) is (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC1=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CN1CC.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LNNDLXUDBYZKGX-AMAYQWIOSA-N. The full InChI is InChI=1S/C21H31NO14/c1-3-7-15(34-21-14(28)10(24)12(26)17(36-21)19(31)32)8(5-6-22(7)4-2)33-20-13(27)9(23)11(25)16(35-20)18(29)30/h5-6,8-14,16-17,20-21,23-28H,3-4H2,1-2H3,(H,29,30)(H,31,32)/t8?,9-,10-,11-,12-,13+,14+,16-,17-,20+,21+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 521.47 g/mol, XLogP of -3.36, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).