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

C138H258O17 — CID 52930329

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

[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930329) has the molecular formula C138H258O17 and a molecular weight of 2189.57 g/mol. Its IUPAC name is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

• Compound Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930329
• Molecular Formula: C138H258O17
• Molecular Weight: 2189.57 g/mol
• Exact Mass: 2187.93
• IUPAC Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[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@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-82-87-92-97-111(6)102-115(10)106-119(14)133(144)148-110-124-127(142)130(153-135(146)121(16)108-117(12)104-113(8)99-94-89-84-79-74-70-66-63-61-58-54-49-44-39-34-29-24-19-2)132(151-125(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)138(150-124)155-137-131(154-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-71-64-59-55-50-45-40-35-30-25-20-3)128(143)129(123(109-139)149-137)152-134(145)120(15)107-116(11)103-112(7)98-93-88-83-77-72-68-56-51-46-41-36-31-26-21-4/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1
• InChIKey: BFRMHALLUGGBGD-OPBNFDCFSA-N
• XLogP: 39.71
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 110
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.57
LogP ≤ 5	39.71
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 [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The IUPAC name of [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930329) is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

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

The canonical SMILES for [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[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@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O.

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

The InChIKey is BFRMHALLUGGBGD-OPBNFDCFSA-N. The full InChI is InChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-82-87-92-97-111(6)102-115(10)106-119(14)133(144)148-110-124-127(142)130(153-135(146)121(16)108-117(12)104-113(8)99-94-89-84-79-74-70-66-63-61-58-54-49-44-39-34-29-24-19-2)132(151-125(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)138(150-124)155-137-131(154-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-71-64-59-55-50-45-40-35-30-25-20-3)128(143)129(123(109-139)149-137)152-134(145)120(15)107-116(11)103-112(7)98-93-88-83-77-72-68-56-51-46-41-36-31-26-21-4/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1.

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

[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2189.57 g/mol, XLogP of 39.71, 110 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).