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

C139H260O17 — CID 52930913

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

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930913) has the molecular formula C139H260O17 and a molecular weight of 2203.59 g/mol. Its IUPAC name is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930913
• Molecular Formula: C139H260O17
• Molecular Weight: 2203.59 g/mol
• Exact Mass: 2201.95
• IUPAC Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCCC)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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-61-63-67-70-75-80-85-89-94-99-113(7)104-117(11)108-121(15)135(146)154-131-128(143)125(111-149-134(145)120(14)107-116(10)103-112(6)98-93-88-83-79-74-69-66-62-59-54-49-44-39-34-29-24-19-2)151-139(133(131)152-126(141)102-97-92-87-82-77-72-64-56-51-46-41-36-31-26-21-4)156-138-132(155-136(147)122(16)109-118(12)105-114(8)100-95-90-84-78-73-68-57-52-47-42-37-32-27-22-5)129(144)130(124(110-140)150-138)153-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-65-60-55-50-45-40-35-30-25-20-3/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1
• InChIKey: OOBYGPMWMWZNPA-XZNKVRDPSA-N
• XLogP: 40.10
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 111
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.59
LogP ≤ 5	40.10
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)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The IUPAC name of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930913) is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

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

The canonical SMILES for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCCC)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(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)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The InChIKey is OOBYGPMWMWZNPA-XZNKVRDPSA-N. The full InChI is InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-61-63-67-70-75-80-85-89-94-99-113(7)104-117(11)108-121(15)135(146)154-131-128(143)125(111-149-134(145)120(14)107-116(10)103-112(6)98-93-88-83-79-74-69-66-62-59-54-49-44-39-34-29-24-19-2)151-139(133(131)152-126(141)102-97-92-87-82-77-72-64-56-51-46-41-36-31-26-21-4)156-138-132(155-136(147)122(16)109-118(12)105-114(8)100-95-90-84-78-73-68-57-52-47-42-37-32-27-22-5)129(144)130(124(110-140)150-138)153-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-65-60-55-50-45-40-35-30-25-20-3/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1.

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

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2203.59 g/mol, XLogP of 40.10, 111 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)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).