[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate

C18H34N2O12 — CID 56998830

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate (PubChem CID 56998830) has the molecular formula C18H34N2O12 and a molecular weight of 470.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate
• PubChem CID: 56998830
• Molecular Formula: C18H34N2O12
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.21
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate
• SMILES: NCCCC[C@H](N)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C18H34N2O12/c19-4-2-1-3-7(20)16(27)31-15-10(23)8(5-21)30-18(13(15)26)32-14-9(6-22)29-17(28)12(25)11(14)24/h7-15,17-18,21-26,28H,1-6,19-20H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,17+,18+/m0/s1
• InChIKey: IFOCHYFZDFEXNX-JSVFHLDWSA-N
• XLogP: -5.39
• TPSA: 247.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate (CID 56998830) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate?

The InChIKey is IFOCHYFZDFEXNX-JSVFHLDWSA-N. The full InChI is InChI=1S/C18H34N2O12/c19-4-2-1-3-7(20)16(27)31-15-10(23)8(5-21)30-18(13(15)26)32-14-9(6-22)29-17(28)12(25)11(14)24/h7-15,17-18,21-26,28H,1-6,19-20H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,17+,18+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate?

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate has a molecular weight of 470.47 g/mol, XLogP of -5.39, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 56998830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).