2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid

C50H93NO10 — CID 11308958

About 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid

2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid (PubChem CID 11308958) has the molecular formula C50H93NO10 and a molecular weight of 868.29 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid
• PubChem CID: 11308958
• Molecular Formula: C50H93NO10
• Molecular Weight: 868.29 g/mol
• Exact Mass: 867.68
• IUPAC Name: 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COCC(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C50H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(53)51-42(43(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-60-50-49(58)48(57)47(56)44(61-50)40-59-41-46(54)55/h17-18,35,37,42-44,47-50,52,56-58H,3-16,19-34,36,38-41H2,1-2H3,(H,51,53)(H,54,55)/b18-17-,37-35+/t42-,43+,44+,47-,48-,49+,50-/m0/s1
• InChIKey: LGNMEPCWDMKJJC-IWDBPZAUSA-N
• XLogP: 10.39
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.29
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid (CID 11308958) is 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COCC(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid?

The InChIKey is LGNMEPCWDMKJJC-IWDBPZAUSA-N. The full InChI is InChI=1S/C50H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(53)51-42(43(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-60-50-49(58)48(57)47(56)44(61-50)40-59-41-46(54)55/h17-18,35,37,42-44,47-50,52,56-58H,3-16,19-34,36,38-41H2,1-2H3,(H,51,53)(H,54,55)/b18-17-,37-35+/t42-,43+,44+,47-,48-,49+,50-/m0/s1.

What are the key properties of 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid?

2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid has a molecular weight of 868.29 g/mol, XLogP of 10.39, 43 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 11308958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).