[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate

C47H85O14P — CID 156980367

About [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate (PubChem CID 156980367) has the molecular formula C47H85O14P and a molecular weight of 905.16 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate
• PubChem CID: 156980367
• Molecular Formula: C47H85O14P
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.57
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C47H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-19-22-25-29-33-38(48)32-28-6-4-2/h22,25,29,33,39,42-47,51-55H,3-21,23-24,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b25-22-,33-29+/t39-,42?,43-,44+,45-,46-,47?/m1/s1
• InChIKey: IALURUPITCPYSM-WUGABAQOSA-N
• XLogP: 8.80
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	8.80
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate (CID 156980367) is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate?

The InChIKey is IALURUPITCPYSM-WUGABAQOSA-N. The full InChI is InChI=1S/C47H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-19-22-25-29-33-38(48)32-28-6-4-2/h22,25,29,33,39,42-47,51-55H,3-21,23-24,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b25-22-,33-29+/t39-,42?,43-,44+,45-,46-,47?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate?

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate has a molecular weight of 905.16 g/mol, XLogP of 8.80, 40 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] icosanoate is sourced from PubChem (CID 156980367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).