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

C141H264O17 — CID 52930447

About [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930447) has the molecular formula C141H264O17 and a molecular weight of 2231.65 g/mol. Its IUPAC name is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930447
• Molecular Formula: C141H264O17
• Molecular Weight: 2231.65 g/mol
• Exact Mass: 2229.98
• IUPAC Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)CCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C141H264O17/c1-18-23-28-33-38-43-48-53-57-61-64-68-72-76-80-85-90-95-100-114(6)105-118(10)109-122(14)136(147)151-113-127-130(145)133(156-139(150)125(17)129(144)121(13)108-117(9)103-98-93-88-83-78-74-66-60-56-51-46-41-36-31-26-21-4)135(154-128(143)104-99-94-89-84-79-70-52-47-42-37-32-27-22-5)141(153-127)158-140-134(157-138(149)124(16)111-120(12)107-116(8)102-97-92-87-81-75-71-67-63-59-55-50-45-40-35-30-25-20-3)131(146)132(126(112-142)152-140)155-137(148)123(15)110-119(11)106-115(7)101-96-91-86-82-77-73-69-65-62-58-54-49-44-39-34-29-24-19-2/h109-111,114-121,125-127,129-135,140-142,144-146H,18-108,112-113H2,1-17H3/b122-109+,123-110+,124-111+/t114-,115-,116-,117-,118-,119-,120-,121-,125-,126?,127?,129-,130+,131?,132+,133?,134-,135+,140+,141+/m0/s1
• InChIKey: SOJXNOAXGNPOBH-SHGYENLRSA-N
• XLogP: 40.88
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 113
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.65
LogP ≤ 5	40.88
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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930447) is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)CCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O.

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

The InChIKey is SOJXNOAXGNPOBH-SHGYENLRSA-N. The full InChI is InChI=1S/C141H264O17/c1-18-23-28-33-38-43-48-53-57-61-64-68-72-76-80-85-90-95-100-114(6)105-118(10)109-122(14)136(147)151-113-127-130(145)133(156-139(150)125(17)129(144)121(13)108-117(9)103-98-93-88-83-78-74-66-60-56-51-46-41-36-31-26-21-4)135(154-128(143)104-99-94-89-84-79-70-52-47-42-37-32-27-22-5)141(153-127)158-140-134(157-138(149)124(16)111-120(12)107-116(8)102-97-92-87-81-75-71-67-63-59-55-50-45-40-35-30-25-20-3)131(146)132(126(112-142)152-140)155-137(148)123(15)110-119(11)106-115(7)101-96-91-86-82-77-73-69-65-62-58-54-49-44-39-34-29-24-19-2/h109-111,114-121,125-127,129-135,140-142,144-146H,18-108,112-113H2,1-17H3/b122-109+,123-110+,124-111+/t114-,115-,116-,117-,118-,119-,120-,121-,125-,126?,127?,129-,130+,131?,132+,133?,134-,135+,140+,141+/m0/s1.

What are the key properties of [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2231.65 g/mol, XLogP of 40.88, 113 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)-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).