(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C20H39NO9 — CID 10026088

About (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 10026088) has the molecular formula C20H39NO9 and a molecular weight of 437.53 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 10026088
• Molecular Formula: C20H39NO9
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.26
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CN)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H39NO9/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-20,22-26H,3-10,21H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1
• InChIKey: SLRYWALEWAEJOS-ARNYJBIMSA-N
• XLogP: -1.02
• TPSA: 164.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 10026088) is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CCCCCCCCO[C@@H]1O[C@H](CN)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is SLRYWALEWAEJOS-ARNYJBIMSA-N. The full InChI is InChI=1S/C20H39NO9/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-20,22-26H,3-10,21H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 437.53 g/mol, XLogP of -1.02, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10026088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).