[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C49H79O13P — CID 134772141

About [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134772141) has the molecular formula C49H79O13P and a molecular weight of 907.13 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134772141
• Molecular Formula: C49H79O13P
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.53
• IUPAC Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,41,44-49,52-56H,3-4,6,8-10,12,14-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b7-5+,13-11+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t41-,44?,45-,46?,47?,48?,49?/m0/s1
• InChIKey: UYMNYECVZBERAL-SXUSDNMFSA-N
• XLogP: 9.05
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	9.05
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-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134772141) is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is UYMNYECVZBERAL-SXUSDNMFSA-N. The full InChI is InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,41,44-49,52-56H,3-4,6,8-10,12,14-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b7-5+,13-11+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t41-,44?,45-,46?,47?,48?,49?/m0/s1.

What are the key properties of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 907.13 g/mol, XLogP of 9.05, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134772141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).