[(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate

C53H95O31P — CID 126457688

About [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate

[(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 126457688) has the molecular formula C53H95O31P and a molecular weight of 1259.29 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 126457688
• Molecular Formula: C53H95O31P
• Molecular Weight: 1259.29 g/mol
• Exact Mass: 1258.56
• IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(C[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO)[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
• InChI: InChI=1S/C53H95O31P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(57)75-22-26(56)23-78-85(73,74)84-49-27(34(58)40(64)45(69)50(49)83-53-48(72)43(67)37(61)30(21-55)81-53)19-28-35(59)41(65)38(62)31(79-28)24-76-52-47(71)44(68)39(63)32(82-52)25-77-51-46(70)42(66)36(60)29(20-54)80-51/h10-11,26-32,34-56,58-72H,2-9,12-25H2,1H3,(H,73,74)/b11-10-/t26-,27?,28+,29?,30?,31?,32?,34?,35-,36+,37-,38+,39+,40-,41?,42?,43?,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-/m1/s1
• InChIKey: LOWYVGSHYCVYLP-WJSBMYODSA-N
• XLogP: -5.40
• TPSA: 510.81 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.29
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

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)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate (CID 126457688) is [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(C[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO)[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.

What is the InChIKey of [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is LOWYVGSHYCVYLP-WJSBMYODSA-N. The full InChI is InChI=1S/C53H95O31P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(57)75-22-26(56)23-78-85(73,74)84-49-27(34(58)40(64)45(69)50(49)83-53-48(72)43(67)37(61)30(21-55)81-53)19-28-35(59)41(65)38(62)31(79-28)24-76-52-47(71)44(68)39(63)32(82-52)25-77-51-46(70)42(66)36(60)29(20-54)80-51/h10-11,26-32,34-56,58-72H,2-9,12-25H2,1H3,(H,73,74)/b11-10-/t26-,27?,28+,29?,30?,31?,32?,34?,35-,36+,37-,38+,39+,40-,41?,42?,43?,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

[(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 1259.29 g/mol, XLogP of -5.40, 35 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[hydroxy-[(1R,2R,4R)-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-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]methyl]cyclohexyl]oxyphosphoryl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 126457688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).