[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C43H73O13P — CID 134759013

About [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134759013) has the molecular formula C43H73O13P and a molecular weight of 829.02 g/mol. Its IUPAC name is [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134759013
• Molecular Formula: C43H73O13P
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.48
• IUPAC Name: [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C43H73O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,35,38-43,46-50H,3-4,6,8-10,12,14-16,20,23,25-34H2,1-2H3,(H,51,52)/b7-5+,13-11+,18-17+,21-19+,24-22+/t35-,38?,39-,40?,41?,42?,43?/m1/s1
• InChIKey: PQTFEUALPZTBPE-CCTLMCMCSA-N
• XLogP: 7.38
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	7.38
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 [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134759013) is [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is PQTFEUALPZTBPE-CCTLMCMCSA-N. The full InChI is InChI=1S/C43H73O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,35,38-43,46-50H,3-4,6,8-10,12,14-16,20,23,25-34H2,1-2H3,(H,51,52)/b7-5+,13-11+,18-17+,21-19+,24-22+/t35-,38?,39-,40?,41?,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 829.02 g/mol, XLogP of 7.38, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134759013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).