(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C19H34O14S2 — CID 71720256

IUPAC(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](CO[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C19H34O14S2/c1-30-17-15(29)16(33-19-14(28)12(26)10(24)7(3-21)35-19)8(22)5(32-17)4-31-18-13(27)11(25)9(23)6(2-20)34-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyRDINISKZYVUZFM-USFPYJBRSA-N
MW550.60 g/mol
LogP-5.49
Rot. Bonds8

About (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 71720256) has the molecular formula C19H34O14S2 and a molecular weight of 550.60 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID71720256
Molecular FormulaC19H34O14S2
Molecular Weight550.60 g/mol
Exact Mass550.14
IUPAC Name(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](CO[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C19H34O14S2/c1-30-17-15(29)16(33-19-14(28)12(26)10(24)7(3-21)35-19)8(22)5(32-17)4-31-18-13(27)11(25)9(23)6(2-20)34-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyRDINISKZYVUZFM-USFPYJBRSA-N
XLogP-5.49
TPSA239.22 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 5-5.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 71720256) is (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is CO[C@H]1O[C@@H](CO[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is RDINISKZYVUZFM-USFPYJBRSA-N. The full InChI is InChI=1S/C19H34O14S2/c1-30-17-15(29)16(33-19-14(28)12(26)10(24)7(3-21)35-19)8(22)5(32-17)4-31-18-13(27)11(25)9(23)6(2-20)34-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17-,18-,19-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 550.60 g/mol, XLogP of -5.49, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 71720256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).