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

C137H258O18 — CID 52930398

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

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930398) has the molecular formula C137H258O18 and a molecular weight of 2193.55 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930398
• Molecular Formula: C137H258O18
• Molecular Weight: 2193.55 g/mol
• Exact Mass: 2191.93
• IUPAC Name: [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C137H258O18/c1-18-23-28-33-38-43-48-53-57-61-65-68-72-77-82-87-92-97-110(7)102-114(11)106-118(15)133(145)154-130-127(143)128(152-134(146)119(16)124(140)115(12)103-111(8)98-93-88-83-78-73-69-63-59-55-50-45-40-35-30-25-20-3)121(107-138)149-136(130)155-137-131(151-123(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(153-135(147)120(17)125(141)116(13)104-112(9)99-94-89-84-79-74-70-64-60-56-51-46-41-36-31-26-21-4)126(142)122(150-137)108-148-132(144)117(14)105-113(10)101-109(6)96-91-86-81-76-71-67-62-58-54-49-44-39-34-29-24-19-2/h105-106,109-116,119-122,124-131,136-138,140-143H,18-104,107-108H2,1-17H3/b117-105+,118-106+/t109-,110-,111-,112-,113-,114-,115-,116-,119-,120-,121?,122?,124-,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1
• InChIKey: RQKUMWHJWDNDMX-FWFQSZKLSA-N
• XLogP: 38.37
• TPSA: 260.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 110
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.55
LogP ≤ 5	38.37
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,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The IUPAC name of [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930398) is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

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

The canonical SMILES for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=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,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The InChIKey is RQKUMWHJWDNDMX-FWFQSZKLSA-N. The full InChI is InChI=1S/C137H258O18/c1-18-23-28-33-38-43-48-53-57-61-65-68-72-77-82-87-92-97-110(7)102-114(11)106-118(15)133(145)154-130-127(143)128(152-134(146)119(16)124(140)115(12)103-111(8)98-93-88-83-78-73-69-63-59-55-50-45-40-35-30-25-20-3)121(107-138)149-136(130)155-137-131(151-123(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(153-135(147)120(17)125(141)116(13)104-112(9)99-94-89-84-79-74-70-64-60-56-51-46-41-36-31-26-21-4)126(142)122(150-137)108-148-132(144)117(14)105-113(10)101-109(6)96-91-86-81-76-71-67-62-58-54-49-44-39-34-29-24-19-2/h105-106,109-116,119-122,124-131,136-138,140-143H,18-104,107-108H2,1-17H3/b117-105+,118-106+/t109-,110-,111-,112-,113-,114-,115-,116-,119-,120-,121?,122?,124-,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1.

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

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2193.55 g/mol, XLogP of 38.37, 110 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).