acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane

C27H57N3O13 — CID 162024708

About acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane

acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane (PubChem CID 162024708) has the molecular formula C27H57N3O13 and a molecular weight of 631.76 g/mol. Its IUPAC name is acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane.

Molecular Properties

• Compound Name: acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane
• PubChem CID: 162024708
• Molecular Formula: C27H57N3O13
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.39
• IUPAC Name: acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane
• SMILES: C.CC.CC=O.CNC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(NC)[C@H]3O)C(NC)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H43N3O12.C2H4O.C2H6.CH4/c1-8-12(23-2)17(31)19(10(6-27)33-8)36-22-14(25-4)18(32)20(11(7-28)35-22)37-21-13(24-3)16(30)15(29)9(5-26)34-21;1-2-3;1-2;/h8-32H,5-7H2,1-4H3;2H,1H3;1-2H3;1H4/t8-,9?,10?,11?,12?,13?,14?,15+,16+,17+,18+,19+,20+,21-,22-;;;/m0.../s1
• InChIKey: YVFIFFMSLPZMPB-VWIGZHNZSA-N
• XLogP: -3.95
• TPSA: 240.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane?

The IUPAC name of acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane (CID 162024708) is acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane.

What is the SMILES notation for acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane?

The canonical SMILES for acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane is C.CC.CC=O.CNC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(NC)[C@H]3O)C(NC)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane?

The InChIKey is YVFIFFMSLPZMPB-VWIGZHNZSA-N. The full InChI is InChI=1S/C22H43N3O12.C2H4O.C2H6.CH4/c1-8-12(23-2)17(31)19(10(6-27)33-8)36-22-14(25-4)18(32)20(11(7-28)35-22)37-21-13(24-3)16(30)15(29)9(5-26)34-21;1-2-3;1-2;/h8-32H,5-7H2,1-4H3;2H,1H3;1-2H3;1H4/t8-,9?,10?,11?,12?,13?,14?,15+,16+,17+,18+,19+,20+,21-,22-;;;/m0.../s1.

What are the key properties of acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane?

acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane has a molecular weight of 631.76 g/mol, XLogP of -3.95, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane is sourced from PubChem (CID 162024708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).