[(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate

C44H83O13P — CID 134745523

About [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate

[(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate (PubChem CID 134745523) has the molecular formula C44H83O13P and a molecular weight of 851.11 g/mol. Its IUPAC name is [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate.

Molecular Properties

• Compound Name: [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate
• PubChem CID: 134745523
• Molecular Formula: C44H83O13P
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.56
• IUPAC Name: [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C44H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,36,39-44,47-51H,3-20,22,24-35H2,1-2H3,(H,52,53)/b23-21+/t36-,39?,40-,41?,42?,43?,44?/m0/s1
• InChIKey: KXOYICMPLIUAON-CAQORLCUSA-N
• XLogP: 8.67
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	8.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate?

The IUPAC name of [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate (CID 134745523) is [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate.

What is the SMILES notation for [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate?

The canonical SMILES for [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate is CCCCCCCCCC/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate?

The InChIKey is KXOYICMPLIUAON-CAQORLCUSA-N. The full InChI is InChI=1S/C44H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,36,39-44,47-51H,3-20,22,24-35H2,1-2H3,(H,52,53)/b23-21+/t36-,39?,40-,41?,42?,43?,44?/m0/s1.

What are the key properties of [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate?

[(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate has a molecular weight of 851.11 g/mol, XLogP of 8.67, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-heptadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-octadec-7-enoate is sourced from PubChem (CID 134745523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).