(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol

C18H32O14S2 — CID 118724533

IUPAC(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](S[C@@H]3C(O)C(O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O14S2/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12?,13-,14+,15+,16?,17+,18+/m1/s1
InChIKeyZUSLCWCORSKUSU-JJVNZMGYSA-N
MW536.57 g/mol
LogP-6.14
Rot. Bonds7

About (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol

(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 118724533) has the molecular formula C18H32O14S2 and a molecular weight of 536.57 g/mol. Its IUPAC name is (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID118724533
Molecular FormulaC18H32O14S2
Molecular Weight536.57 g/mol
Exact Mass536.12
IUPAC Name(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](S[C@@H]3C(O)C(O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O14S2/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12?,13-,14+,15+,16?,17+,18+/m1/s1
InChIKeyZUSLCWCORSKUSU-JJVNZMGYSA-N
XLogP-6.14
TPSA250.22 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 5-6.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol (CID 118724533) is (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol is OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](S[C@@H]3C(O)C(O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is ZUSLCWCORSKUSU-JJVNZMGYSA-N. The full InChI is InChI=1S/C18H32O14S2/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12?,13-,14+,15+,16?,17+,18+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol?
(3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 536.57 g/mol, XLogP of -6.14, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 118724533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).