(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H35NO10S — CID 90672933

IUPAC(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-16(26)14(24)12(22)10(29-18)8-27-17-15(25)13(23)11(21)9(7-20)28-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18-/m1/s1
InChIKeyDBESRJCXVQHJTD-NMBJFYFFSA-N
MW457.54 g/mol
LogP-3.14
Rot. Bonds11

About (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90672933) has the molecular formula C18H35NO10S and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90672933
Molecular FormulaC18H35NO10S
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCCCCCCS[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-16(26)14(24)12(22)10(29-18)8-27-17-15(25)13(23)11(21)9(7-20)28-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18-/m1/s1
InChIKeyDBESRJCXVQHJTD-NMBJFYFFSA-N
XLogP-3.14
TPSA195.32 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.54
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90672933) is (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCCS[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DBESRJCXVQHJTD-NMBJFYFFSA-N. The full InChI is InChI=1S/C18H35NO10S/c19-5-3-1-2-4-6-30-18-16(26)14(24)12(22)10(29-18)8-27-17-15(25)13(23)11(21)9(7-20)28-17/h9-18,20-26H,1-8,19H2/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.54 g/mol, XLogP of -3.14, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-(6-aminohexylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90672933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).