(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol

C20H39NO8 — CID 46937064

IUPAC(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
InChIKeyGHTLMVRROQXELT-HTYYFBMYSA-N
MW421.53 g/mol
LogP0.01
Rot. Bonds11

About (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol

(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol (PubChem CID 46937064) has the molecular formula C20H39NO8 and a molecular weight of 421.53 g/mol. Its IUPAC name is (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
PubChem CID46937064
Molecular FormulaC20H39NO8
Molecular Weight421.53 g/mol
Exact Mass421.27
IUPAC Name(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
InChIKeyGHTLMVRROQXELT-HTYYFBMYSA-N
XLogP0.01
TPSA143.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol 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,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol (CID 46937064) is (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol is CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1.
What is the InChIKey of (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
The InChIKey is GHTLMVRROQXELT-HTYYFBMYSA-N. The full InChI is InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol?
(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol has a molecular weight of 421.53 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol is sourced from PubChem (CID 46937064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).