[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate

C47H83O14P — CID 156979693

About [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate

[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 156979693) has the molecular formula C47H83O14P and a molecular weight of 903.14 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 156979693
• Molecular Formula: C47H83O14P
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.55
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(49)59-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)35-57-40(48)33-29-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b19-12-,27-23-,28-25-/t37-,38?,39?,42?,43-,44+,45-,46-,47?/m1/s1
• InChIKey: LAOOHIVUKANZND-WHFFSQJRSA-N
• XLogP: 8.38
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate (CID 156979693) is [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is LAOOHIVUKANZND-WHFFSQJRSA-N. The full InChI is InChI=1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(49)59-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)35-57-40(48)33-29-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b19-12-,27-23-,28-25-/t37-,38?,39?,42?,43-,44+,45-,46-,47?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate?

[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 903.14 g/mol, XLogP of 8.38, 38 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 156979693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).