(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol

C19H34O14S — CID 71719657

IUPAC(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol
SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CC[C@H]3S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O14S/c20-3-6-9(22)13(26)15(28)19(32-6)33-17-10(23)5(31-18(30)16(17)29)1-2-7-11(24)14(27)12(25)8(4-21)34-7/h5-30H,1-4H2/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyCBEYTJMDNMGLFN-ZDWMUTNDSA-N
MW518.53 g/mol
LogP-6.05
Rot. Bonds7

About (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol

(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol (PubChem CID 71719657) has the molecular formula C19H34O14S and a molecular weight of 518.53 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol
PubChem CID71719657
Molecular FormulaC19H34O14S
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Name(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol
SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CC[C@H]3S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O14S/c20-3-6-9(22)13(26)15(28)19(32-6)33-17-10(23)5(31-18(30)16(17)29)1-2-7-11(24)14(27)12(25)8(4-21)34-7/h5-30H,1-4H2/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyCBEYTJMDNMGLFN-ZDWMUTNDSA-N
XLogP-6.05
TPSA250.22 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 5-6.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol?
The IUPAC name of (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol (CID 71719657) is (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol is OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CC[C@H]3S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol?
The InChIKey is CBEYTJMDNMGLFN-ZDWMUTNDSA-N. The full InChI is InChI=1S/C19H34O14S/c20-3-6-9(22)13(26)15(28)19(32-6)33-17-10(23)5(31-18(30)16(17)29)1-2-7-11(24)14(27)12(25)8(4-21)34-7/h5-30H,1-4H2/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,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol?
(2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol has a molecular weight of 518.53 g/mol, XLogP of -6.05, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethyl]oxane-2,3,5-triol is sourced from PubChem (CID 71719657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).