(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide

C24H44N2O12 — CID 92540865

About (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide

(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide (PubChem CID 92540865) has the molecular formula C24H44N2O12 and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide
• PubChem CID: 92540865
• Molecular Formula: C24H44N2O12
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.29
• IUPAC Name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide
• SMILES: O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
• InChI: InChI=1S/C24H44N2O12/c27-13-15(29)17(31)19(33)21(35)23(37)25-11-9-7-5-3-1-2-4-6-8-10-12-26-24(38)22(36)20(34)18(32)16(30)14-28/h13-22,29-36H,1-12H2,(H,25,37)(H,26,38)/t15-,16-,17-,18-,19-,20+,21-,22-/m1/s1
• InChIKey: BURHNIUXIPTERU-UDWPLSEGSA-N
• XLogP: -3.60
• TPSA: 254.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide?

The IUPAC name of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide (CID 92540865) is (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide.

What is the SMILES notation for (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide?

The canonical SMILES for (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide is O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O.

What is the InChIKey of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide?

The InChIKey is BURHNIUXIPTERU-UDWPLSEGSA-N. The full InChI is InChI=1S/C24H44N2O12/c27-13-15(29)17(31)19(33)21(35)23(37)25-11-9-7-5-3-1-2-4-6-8-10-12-26-24(38)22(36)20(34)18(32)16(30)14-28/h13-22,29-36H,1-12H2,(H,25,37)(H,26,38)/t15-,16-,17-,18-,19-,20+,21-,22-/m1/s1.

What are the key properties of (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide?

(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide has a molecular weight of 552.62 g/mol, XLogP of -3.60, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide is sourced from PubChem (CID 92540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).