(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

C18H32O16 — CID 57358164

IUPAC(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10-,11+,12-,13-,14-,15-,16?,17+,18-/m1/s1
InChIKeyMWNCPUNLDATDBW-HFEQMVGHSA-N
MW504.44 g/mol
LogP-8.19
Rot. Bonds6

About (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol (PubChem CID 57358164) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
PubChem CID57358164
Molecular FormulaC18H32O16
Molecular Weight504.44 g/mol
Exact Mass504.17
IUPAC Name(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10-,11+,12-,13-,14-,15-,16?,17+,18-/m1/s1
InChIKeyMWNCPUNLDATDBW-HFEQMVGHSA-N
XLogP-8.19
TPSA279.68 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-8.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 10278846
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 129320909
6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,3,5-triol
CID 75040693
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853873
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171126950
(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102035664
(2R,3R,4S,5S,6R)-4-[(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 3086532
(3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 101198734
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11457385
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91847633
(3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 146015782
(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91855348

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol (CID 57358164) is (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol is OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol?
The InChIKey is MWNCPUNLDATDBW-HFEQMVGHSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10-,11+,12-,13-,14-,15-,16?,17+,18-/m1/s1.
What are the key properties of (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol?
(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol has a molecular weight of 504.44 g/mol, XLogP of -8.19, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 57358164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).