[(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

C76H135O38P — CID 126457608

About [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

[(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 126457608) has the molecular formula C76H135O38P and a molecular weight of 1687.85 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 126457608
• Molecular Formula: C76H135O38P
• Molecular Weight: 1687.85 g/mol
• Exact Mass: 1686.84
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)[C@H](O)C(O)[C@@H]4O)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H135O38P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-49(79)101-38-43(106-50(80)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)39-105-115(99,100)114-71-69(112-75-67(97)57(87)52(82)45(37-78)108-75)62(92)61(91)63(93)70(71)113-76-68(98)60(90)55(85)48(111-76)42-104-74-66(96)59(89)54(84)47(110-74)41-103-73-65(95)58(88)53(83)46(109-73)40-102-72-64(94)56(86)51(81)44(36-77)107-72/h13,15,19,21,43-48,51-78,81-98H,3-12,14,16-18,20,22-42H2,1-2H3,(H,99,100)/b15-13-,21-19-/t43-,44?,45?,46?,47?,48?,51+,52-,53+,54+,55+,56?,57?,58?,59?,60?,61+,62?,63?,64+,65+,66+,67-,68+,69-,70?,71+,72-,73-,74-,75-,76+/m1/s1
• InChIKey: MQGVCBGMHPUTAC-KZKRZJBOSA-N
• XLogP: -1.65
• TPSA: 605.26 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 54
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.85
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

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)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 126457608) is [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)[C@H](O)C(O)[C@@H]4O)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is MQGVCBGMHPUTAC-KZKRZJBOSA-N. The full InChI is InChI=1S/C76H135O38P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-49(79)101-38-43(106-50(80)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)39-105-115(99,100)114-71-69(112-75-67(97)57(87)52(82)45(37-78)108-75)62(92)61(91)63(93)70(71)113-76-68(98)60(90)55(85)48(111-76)42-104-74-66(96)59(89)54(84)47(110-74)41-103-73-65(95)58(88)53(83)46(109-73)40-102-72-64(94)56(86)51(81)44(36-77)107-72/h13,15,19,21,43-48,51-78,81-98H,3-12,14,16-18,20,22-42H2,1-2H3,(H,99,100)/b15-13-,21-19-/t43-,44?,45?,46?,47?,48?,51+,52-,53+,54+,55+,56?,57?,58?,59?,60?,61+,62?,63?,64+,65+,66+,67-,68+,69-,70?,71+,72-,73-,74-,75-,76+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1687.85 g/mol, XLogP of -1.65, 54 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 126457608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).