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

C19H28O18S — CID 71719038

IUPAC(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@@H](C(=O)O)[C@H](S[C@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C19H28O18S/c1-33-17-7(25)5(23)13(12(36-17)16(31)32)38-19-8(26)4(22)9(11(37-19)15(29)30)34-18-6(24)2(20)3(21)10(35-18)14(27)28/h2-13,17-26H,1H3,(H,27,28)(H,29,30)(H,31,32)/t2-,3+,4+,5?,6-,7-,8-,9+,10+,11+,12+,13+,17-,18-,19+/m0/s1
InChIKeyPENLGABHPQSPDZ-SFLHMCFRSA-N
MW576.48 g/mol
LogP-5.93
Rot. Bonds8

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

(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71719038) has the molecular formula C19H28O18S and a molecular weight of 576.48 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71719038
Molecular FormulaC19H28O18S
Molecular Weight576.48 g/mol
Exact Mass576.10
IUPAC Name(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@@H](C(=O)O)[C@H](S[C@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C19H28O18S/c1-33-17-7(25)5(23)13(12(36-17)16(31)32)38-19-8(26)4(22)9(11(37-19)15(29)30)34-18-6(24)2(20)3(21)10(35-18)14(27)28/h2-13,17-26H,1H3,(H,27,28)(H,29,30)(H,31,32)/t2-,3+,4+,5?,6-,7-,8-,9+,10+,11+,12+,13+,17-,18-,19+/m0/s1
InChIKeyPENLGABHPQSPDZ-SFLHMCFRSA-N
XLogP-5.93
TPSA299.66 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 5-5.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71719038) is (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CO[C@H]1O[C@@H](C(=O)O)[C@H](S[C@H]2O[C@@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C(O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PENLGABHPQSPDZ-SFLHMCFRSA-N. The full InChI is InChI=1S/C19H28O18S/c1-33-17-7(25)5(23)13(12(36-17)16(31)32)38-19-8(26)4(22)9(11(37-19)15(29)30)34-18-6(24)2(20)3(21)10(35-18)14(27)28/h2-13,17-26H,1H3,(H,27,28)(H,29,30)(H,31,32)/t2-,3+,4+,5?,6-,7-,8-,9+,10+,11+,12+,13+,17-,18-,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 576.48 g/mol, XLogP of -5.93, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71719038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).