[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C42H71O13P — CID 134778520

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134778520) has the molecular formula C42H71O13P and a molecular weight of 814.99 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134778520
• Molecular Formula: C42H71O13P
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.46
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C42H71O13P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(43)52-32-34(54-36(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,9,11-15,17-18,34,37-42,45-49H,3-4,6,8,10,16,19-33H2,1-2H3,(H,50,51)/b7-5+,11-9+,14-12+,15-13+,18-17+/t34-,37?,38-,39?,40?,41?,42?/m0/s1
• InChIKey: XHVQMOMLNABMCX-MJWHROLHSA-N
• XLogP: 6.99
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	6.99
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'}, {'alert_name': 'polyene', '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-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134778520) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is XHVQMOMLNABMCX-MJWHROLHSA-N. The full InChI is InChI=1S/C42H71O13P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(43)52-32-34(54-36(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,9,11-15,17-18,34,37-42,45-49H,3-4,6,8,10,16,19-33H2,1-2H3,(H,50,51)/b7-5+,11-9+,14-12+,15-13+,18-17+/t34-,37?,38-,39?,40?,41?,42?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 814.99 g/mol, XLogP of 6.99, 32 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-[(E)-pentadec-9-enoyl]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134778520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).