[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate

C33H66O13P2 — CID 131823187

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate (PubChem CID 131823187) has the molecular formula C33H66O13P2 and a molecular weight of 732.83 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate
• PubChem CID: 131823187
• Molecular Formula: C33H66O13P2
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.40
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C33H66O13P2/c1-5-29(4)21-17-13-8-6-7-9-15-19-23-33(36)46-31(26-42-32(35)22-18-14-11-10-12-16-20-28(2)3)27-45-48(40,41)44-25-30(34)24-43-47(37,38)39/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t29?,30-,31+/m0/s1
• InChIKey: RTQLISQTAIGSBZ-CJZYSFCQSA-N
• XLogP: 7.77
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate (CID 131823187) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate is CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The InChIKey is RTQLISQTAIGSBZ-CJZYSFCQSA-N. The full InChI is InChI=1S/C33H66O13P2/c1-5-29(4)21-17-13-8-6-7-9-15-19-23-33(36)46-31(26-42-32(35)22-18-14-11-10-12-16-20-28(2)3)27-45-48(40,41)44-25-30(34)24-43-47(37,38)39/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t29?,30-,31+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate has a molecular weight of 732.83 g/mol, XLogP of 7.77, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 131823187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).