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

C136H252O16 — CID 52929937

About [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52929937) has the molecular formula C136H252O16 and a molecular weight of 2143.50 g/mol. Its IUPAC name is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52929937
• Molecular Formula: C136H252O16
• Molecular Weight: 2143.50 g/mol
• Exact Mass: 2141.89
• IUPAC Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C136H252O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-77-80-85-90-95-110(6)100-114(10)104-118(14)131(141)145-109-123-125(139)128(150-133(143)120(16)106-116(12)102-112(8)97-92-87-81-75-70-66-55-50-45-40-35-30-25-20-3)130(148-124(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)136(147-123)152-135-129(151-134(144)121(17)107-117(13)103-113(9)98-93-88-82-76-71-67-56-51-46-41-36-31-26-21-4)126(140)127(122(108-137)146-135)149-132(142)119(15)105-115(11)101-111(7)96-91-86-83-78-73-69-64-62-60-58-54-49-44-39-34-29-24-19-2/h104-107,110-117,122-123,125-130,135-137,139-140H,18-103,108-109H2,1-17H3/b118-104+,119-105+,120-106+,121-107+/t110-,111-,112-,113-,114-,115-,116-,117-,122?,123?,125+,126?,127+,128?,129-,130+,135+,136+/m0/s1
• InChIKey: AKLWMMFGRSJYEG-CIKMYJGGSA-N
• XLogP: 39.88
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 107
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.50
LogP ≤ 5	39.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52929937) is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H]1O.

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

The InChIKey is AKLWMMFGRSJYEG-CIKMYJGGSA-N. The full InChI is InChI=1S/C136H252O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-77-80-85-90-95-110(6)100-114(10)104-118(14)131(141)145-109-123-125(139)128(150-133(143)120(16)106-116(12)102-112(8)97-92-87-81-75-70-66-55-50-45-40-35-30-25-20-3)130(148-124(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)136(147-123)152-135-129(151-134(144)121(17)107-117(13)103-113(9)98-93-88-82-76-71-67-56-51-46-41-36-31-26-21-4)126(140)127(122(108-137)146-135)149-132(142)119(15)105-115(11)101-111(7)96-91-86-83-78-73-69-64-62-60-58-54-49-44-39-34-29-24-19-2/h104-107,110-117,122-123,125-130,135-137,139-140H,18-103,108-109H2,1-17H3/b118-104+,119-105+,120-106+,121-107+/t110-,111-,112-,113-,114-,115-,116-,117-,122?,123?,125+,126?,127+,128?,129-,130+,135+,136+/m0/s1.

What are the key properties of [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2143.50 g/mol, XLogP of 39.88, 107 rotatable bonds, 3 hydrogen bond donors, and 16 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-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52929937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).