2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate

C18H31NO13 — CID 102485278

About 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 102485278) has the molecular formula C18H31NO13 and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 102485278
• Molecular Formula: C18H31NO13
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.18
• IUPAC Name: 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
• InChI: InChI=1S/C18H31NO13/c1-7(2)17(29)30-4-3-19-16(28)13(26)12(25)15(8(22)5-20)32-18-14(27)11(24)10(23)9(6-21)31-18/h8-15,18,20-27H,1,3-6H2,2H3,(H,19,28)/t8-,9+,10+,11-,12+,13-,14+,15-,18-/m0/s1
• InChIKey: PJJMXOJIRGWZEO-KJJKBYFUSA-N
• XLogP: -5.52
• TPSA: 235.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate (CID 102485278) is 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO.

What is the InChIKey of 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is PJJMXOJIRGWZEO-KJJKBYFUSA-N. The full InChI is InChI=1S/C18H31NO13/c1-7(2)17(29)30-4-3-19-16(28)13(26)12(25)15(8(22)5-20)32-18-14(27)11(24)10(23)9(6-21)31-18/h8-15,18,20-27H,1,3-6H2,2H3,(H,19,28)/t8-,9+,10+,11-,12+,13-,14+,15-,18-/m0/s1.

What are the key properties of 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate?

2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 469.44 g/mol, XLogP of -5.52, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102485278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).