(2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H33NO12 — CID 171640410

About (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171640410) has the molecular formula C18H33NO12 and a molecular weight of 455.46 g/mol. Its IUPAC name is (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 171640410
• Molecular Formula: C18H33NO12
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.20
• IUPAC Name: (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C/C=C\[C@@H](O)[C@@H](N)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C18H33NO12/c1-2-3-8(22)7(19)6-28-17-15(27)13(25)16(10(5-21)30-17)31-18-14(26)12(24)11(23)9(4-20)29-18/h2-3,7-18,20-27H,4-6,19H2,1H3/b3-2-/t7-,8+,9?,10?,11-,12?,13?,14?,15?,16+,17+,18-/m0/s1
• InChIKey: KROPQMAJPWOGBH-XYIXRVBSSA-N
• XLogP: -5.11
• TPSA: 224.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171640410) is (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C/C=C\[C@@H](O)[C@@H](N)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1O.

What is the InChIKey of (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KROPQMAJPWOGBH-XYIXRVBSSA-N. The full InChI is InChI=1S/C18H33NO12/c1-2-3-8(22)7(19)6-28-17-15(27)13(25)16(10(5-21)30-17)31-18-14(26)12(24)11(23)9(4-20)29-18/h2-3,7-18,20-27H,4-6,19H2,1H3/b3-2-/t7-,8+,9?,10?,11-,12?,13?,14?,15?,16+,17+,18-/m0/s1.

What are the key properties of (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 455.46 g/mol, XLogP of -5.11, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171640410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).