[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate

C135H252O17 — CID 52930834

About [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930834) has the molecular formula C135H252O17 and a molecular weight of 2147.48 g/mol. Its IUPAC name is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930834
• Molecular Formula: C135H252O17
• Molecular Weight: 2147.48 g/mol
• Exact Mass: 2145.89
• IUPAC Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C135H252O17/c1-18-23-28-33-38-43-48-53-58-60-63-66-71-76-81-85-90-95-109(7)100-113(11)104-117(15)131(142)150-127-124(139)121(107-145-133(144)119(17)123(138)115(13)102-111(9)97-92-87-82-77-72-67-62-59-54-49-44-39-34-29-24-19-2)147-135(129(127)148-122(137)98-93-88-83-78-73-68-61-55-50-45-40-35-30-25-20-3)152-134-128(151-132(143)118(16)105-114(12)101-110(8)96-91-86-80-75-70-65-57-52-47-42-37-32-27-22-5)125(140)126(120(106-136)146-134)149-130(141)116(14)103-112(10)99-108(6)94-89-84-79-74-69-64-56-51-46-41-36-31-26-21-4/h103-105,108-115,119-121,123-129,134-136,138-140H,18-102,106-107H2,1-17H3/b116-103+,117-104+,118-105+/t108-,109-,110-,111-,112-,113-,114-,115-,119-,120?,121?,123-,124+,125?,126+,127?,128-,129+,134+,135+/m0/s1
• InChIKey: AJWBRGLNTFLVRW-MUDPRSSHSA-N
• XLogP: 38.54
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 107
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.48
LogP ≤ 5	38.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The IUPAC name of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930834) is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

What is the SMILES notation for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The canonical SMILES for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The InChIKey is AJWBRGLNTFLVRW-MUDPRSSHSA-N. The full InChI is InChI=1S/C135H252O17/c1-18-23-28-33-38-43-48-53-58-60-63-66-71-76-81-85-90-95-109(7)100-113(11)104-117(15)131(142)150-127-124(139)121(107-145-133(144)119(17)123(138)115(13)102-111(9)97-92-87-82-77-72-67-62-59-54-49-44-39-34-29-24-19-2)147-135(129(127)148-122(137)98-93-88-83-78-73-68-61-55-50-45-40-35-30-25-20-3)152-134-128(151-132(143)118(16)105-114(12)101-110(8)96-91-86-80-75-70-65-57-52-47-42-37-32-27-22-5)125(140)126(120(106-136)146-134)149-130(141)116(14)103-112(10)99-108(6)94-89-84-79-74-69-64-56-51-46-41-36-31-26-21-4/h103-105,108-115,119-121,123-129,134-136,138-140H,18-102,106-107H2,1-17H3/b116-103+,117-104+,118-105+/t108-,109-,110-,111-,112-,113-,114-,115-,119-,120?,121?,123-,124+,125?,126+,127?,128-,129+,134+,135+/m0/s1.

What are the key properties of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2147.48 g/mol, XLogP of 38.54, 107 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).