(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide

C36H69N3O13 — CID 101086773

About (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide

(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide (PubChem CID 101086773) has the molecular formula C36H69N3O13 and a molecular weight of 751.96 g/mol. Its IUPAC name is (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide.

Molecular Properties

• Compound Name: (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide
• PubChem CID: 101086773
• Molecular Formula: C36H69N3O13
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.48
• IUPAC Name: (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide
• SMILES: CCCCCCCCC/C=C/CCCCCCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C36H69N3O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(44)39(22-17-20-37-35(51)33(49)31(47)29(45)26(42)24-40)23-18-21-38-36(52)34(50)32(48)30(46)27(43)25-41/h10-11,26-27,29-34,40-43,45-50H,2-9,12-25H2,1H3,(H,37,51)(H,38,52)/b11-10+/t26-,27-,29+,30+,31-,32-,33+,34+/m0/s1
• InChIKey: FVCBIDGEAWDAKI-KBGDFKFJSA-N
• XLogP: -1.26
• TPSA: 280.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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 (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide?

The IUPAC name of (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide (CID 101086773) is (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide.

What is the SMILES notation for (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide?

The canonical SMILES for (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide is CCCCCCCCC/C=C/CCCCCCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide?

The InChIKey is FVCBIDGEAWDAKI-KBGDFKFJSA-N. The full InChI is InChI=1S/C36H69N3O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(44)39(22-17-20-37-35(51)33(49)31(47)29(45)26(42)24-40)23-18-21-38-36(52)34(50)32(48)30(46)27(43)25-41/h10-11,26-27,29-34,40-43,45-50H,2-9,12-25H2,1H3,(H,37,51)(H,38,52)/b11-10+/t26-,27-,29+,30+,31-,32-,33+,34+/m0/s1.

What are the key properties of (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide?

(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide has a molecular weight of 751.96 g/mol, XLogP of -1.26, 33 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide is sourced from PubChem (CID 101086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).