[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate

C23H41NO12S — CID 102338741

IUPAC[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@H](SCCCCCN)[C@H]2OC(C)=O)O[C@H](CCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H41NO12S/c1-12(27)32-20-18(31)16(29)14(6-9-25)34-22(20)36-19-17(30)15(7-10-26)35-23(21(19)33-13(2)28)37-11-5-3-4-8-24/h14-23,25-26,29-31H,3-11,24H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21+,22-,23-/m1/s1
InChIKeySQURCJBQVGNOPP-LYSWRHGLSA-N
MW555.64 g/mol
LogP-1.61
Rot. Bonds14

About [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate (PubChem CID 102338741) has the molecular formula C23H41NO12S and a molecular weight of 555.64 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate
PubChem CID102338741
Molecular FormulaC23H41NO12S
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Name[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@H](SCCCCCN)[C@H]2OC(C)=O)O[C@H](CCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H41NO12S/c1-12(27)32-20-18(31)16(29)14(6-9-25)34-22(20)36-19-17(30)15(7-10-26)35-23(21(19)33-13(2)28)37-11-5-3-4-8-24/h14-23,25-26,29-31H,3-11,24H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21+,22-,23-/m1/s1
InChIKeySQURCJBQVGNOPP-LYSWRHGLSA-N
XLogP-1.61
TPSA207.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-octadecylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10843411
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
(2R,3S,4S,5S,6R)-2-(6-aminohexylsulfanyl)-6-(methoxymethyl)oxane-3,4,5-triol
CID 90672939
[(3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 91858224
(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70796435
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
CID 22812636

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate (CID 102338741) is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@H](SCCCCCN)[C@H]2OC(C)=O)O[C@H](CCO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate?
The InChIKey is SQURCJBQVGNOPP-LYSWRHGLSA-N. The full InChI is InChI=1S/C23H41NO12S/c1-12(27)32-20-18(31)16(29)14(6-9-25)34-22(20)36-19-17(30)15(7-10-26)35-23(21(19)33-13(2)28)37-11-5-3-4-8-24/h14-23,25-26,29-31H,3-11,24H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate has a molecular weight of 555.64 g/mol, XLogP of -1.61, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(5-aminopentylsulfanyl)-5-hydroxy-6-(2-hydroxyethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-3-yl] acetate is sourced from PubChem (CID 102338741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).