[(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate

C44H85O13P — CID 134753187

About [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate

[(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate (PubChem CID 134753187) has the molecular formula C44H85O13P and a molecular weight of 853.12 g/mol. Its IUPAC name is [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate
• PubChem CID: 134753187
• Molecular Formula: C44H85O13P
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.57
• IUPAC Name: [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C44H85O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h36,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t36-,39?,40+,41?,42?,43?,44?/m1/s1
• InChIKey: NPFYECRQWHZVAM-LKMJSVHVSA-N
• XLogP: 8.89
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate?

The IUPAC name of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate (CID 134753187) is [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate.

What is the SMILES notation for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate?

The canonical SMILES for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate?

The InChIKey is NPFYECRQWHZVAM-LKMJSVHVSA-N. The full InChI is InChI=1S/C44H85O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h36,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t36-,39?,40+,41?,42?,43?,44?/m1/s1.

What are the key properties of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate?

[(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate has a molecular weight of 853.12 g/mol, XLogP of 8.89, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tricosanoate is sourced from PubChem (CID 134753187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).