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

C135H254O18 — CID 52930133

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

[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930133) has the molecular formula C135H254O18 and a molecular weight of 2165.50 g/mol. Its IUPAC name is [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930133
• Molecular Formula: C135H254O18
• Molecular Weight: 2165.50 g/mol
• Exact Mass: 2163.90
• IUPAC Name: [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C135H254O18/c1-18-23-28-33-38-43-48-53-57-60-63-66-70-75-80-85-90-95-108(7)100-112(11)104-116(15)131(143)151-127-124(140)120(106-146-130(142)115(14)103-111(10)99-107(6)94-89-84-79-74-69-65-56-51-46-41-36-31-26-21-4)148-135(129(127)149-121(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)153-134-128(152-133(145)118(17)123(139)114(13)102-110(9)97-92-87-82-77-72-68-62-59-55-50-45-40-35-30-25-20-3)125(141)126(119(105-136)147-134)150-132(144)117(16)122(138)113(12)101-109(8)96-91-86-81-76-71-67-61-58-54-49-44-39-34-29-24-19-2/h103-104,107-114,117-120,122-129,134-136,138-141H,18-102,105-106H2,1-17H3/b115-103+,116-104+/t107-,108-,109-,110-,111-,112-,113-,114-,117-,118-,119?,120?,122-,123-,124+,125?,126+,127?,128-,129+,134+,135+/m0/s1
• InChIKey: ZKAUIVUURZHRHX-HTWGTSJKSA-N
• XLogP: 37.59
• TPSA: 260.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 108
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.50
LogP ≤ 5	37.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930133) is [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

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

The canonical SMILES for [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is ZKAUIVUURZHRHX-HTWGTSJKSA-N. The full InChI is InChI=1S/C135H254O18/c1-18-23-28-33-38-43-48-53-57-60-63-66-70-75-80-85-90-95-108(7)100-112(11)104-116(15)131(143)151-127-124(140)120(106-146-130(142)115(14)103-111(10)99-107(6)94-89-84-79-74-69-65-56-51-46-41-36-31-26-21-4)148-135(129(127)149-121(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)153-134-128(152-133(145)118(17)123(139)114(13)102-110(9)97-92-87-82-77-72-68-62-59-55-50-45-40-35-30-25-20-3)125(141)126(119(105-136)147-134)150-132(144)117(16)122(138)113(12)101-109(8)96-91-86-81-76-71-67-61-58-54-49-44-39-34-29-24-19-2/h103-104,107-114,117-120,122-129,134-136,138-141H,18-102,105-106H2,1-17H3/b115-103+,116-104+/t107-,108-,109-,110-,111-,112-,113-,114-,117-,118-,119?,120?,122-,123-,124+,125?,126+,127?,128-,129+,134+,135+/m0/s1.

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

[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2165.50 g/mol, XLogP of 37.59, 108 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy]oxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).