[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C50H87O13P — CID 134778266

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134778266) has the molecular formula C50H87O13P and a molecular weight of 927.21 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 134778266
• Molecular Formula: C50H87O13P
• Molecular Weight: 927.21 g/mol
• Exact Mass: 926.59
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H,58,59)/b7-5+,13-11+,19-17+,23-22+,28-26+/t42-,45?,46-,47?,48?,49?,50?/m0/s1
• InChIKey: XFEMSHJVZJNWGF-LLAFNENLSA-N
• XLogP: 10.12
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.21
LogP ≤ 5	10.12
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)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134778266) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is XFEMSHJVZJNWGF-LLAFNENLSA-N. The full InChI is InChI=1S/C50H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H,58,59)/b7-5+,13-11+,19-17+,23-22+,28-26+/t42-,45?,46-,47?,48?,49?,50?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 927.21 g/mol, XLogP of 10.12, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134778266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).