[(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate

C27H55O12P — CID 22085597

About [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate

[(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate (PubChem CID 22085597) has the molecular formula C27H55O12P and a molecular weight of 602.70 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate
• PubChem CID: 22085597
• Molecular Formula: C27H55O12P
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.34
• IUPAC Name: [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C27H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(32)37-20-22(18-28)39-40(35,36)38-21-24(31)27(34)26(33)23(30)19-29/h22-24,26-31,33-34H,2-21H2,1H3,(H,35,36)/t22-,23+,24+,26+,27+/m0/s1
• InChIKey: MDOOYQOUINEJLA-KZDJQDIGSA-N
• XLogP: 2.72
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate (CID 22085597) is [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate?

The InChIKey is MDOOYQOUINEJLA-KZDJQDIGSA-N. The full InChI is InChI=1S/C27H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(32)37-20-22(18-28)39-40(35,36)38-21-24(31)27(34)26(33)23(30)19-29/h22-24,26-31,33-34H,2-21H2,1H3,(H,35,36)/t22-,23+,24+,26+,27+/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate?

[(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate has a molecular weight of 602.70 g/mol, XLogP of 2.72, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate is sourced from PubChem (CID 22085597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).