(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

C19H28O18 — CID 156614133

IUPAC(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28O18/c20-4-2(15(27)28)1-3(5(21)6(4)22)34-11-8(24)10(26)19(37-14(11)17(31)32)36-12-7(23)9(25)18(33)35-13(12)16(29)30/h2-14,18-26,33H,1H2,(H,27,28)(H,29,30)(H,31,32)/t2-,3-,4-,5-,6-,7?,8+,9+,10+,11+,12+,13-,14-,18-,19-/m0/s1
InChIKeyRNDFNQSEZASAHK-CSSLFEFWSA-N
MW544.42 g/mol
LogP-6.63
Rot. Bonds7

About (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 156614133) has the molecular formula C19H28O18 and a molecular weight of 544.42 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
PubChem CID156614133
Molecular FormulaC19H28O18
Molecular Weight544.42 g/mol
Exact Mass544.13
IUPAC Name(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28O18/c20-4-2(15(27)28)1-3(5(21)6(4)22)34-11-8(24)10(26)19(37-14(11)17(31)32)36-12-7(23)9(25)18(33)35-13(12)16(29)30/h2-14,18-26,33H,1H2,(H,27,28)(H,29,30)(H,31,32)/t2-,3-,4-,5-,6-,7?,8+,9+,10+,11+,12+,13-,14-,18-,19-/m0/s1
InChIKeyRNDFNQSEZASAHK-CSSLFEFWSA-N
XLogP-6.63
TPSA310.66 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 5-6.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 156614133) is (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1C[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3C(O)[C@@H](O)[C@@H](O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RNDFNQSEZASAHK-CSSLFEFWSA-N. The full InChI is InChI=1S/C19H28O18/c20-4-2(15(27)28)1-3(5(21)6(4)22)34-11-8(24)10(26)19(37-14(11)17(31)32)36-12-7(23)9(25)18(33)35-13(12)16(29)30/h2-14,18-26,33H,1H2,(H,27,28)(H,29,30)(H,31,32)/t2-,3-,4-,5-,6-,7?,8+,9+,10+,11+,12+,13-,14-,18-,19-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 544.42 g/mol, XLogP of -6.63, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(1S,2R,3S,4S,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156614133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).