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

C137H256O17 — CID 52930132

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

[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930132) has the molecular formula C137H256O17 and a molecular weight of 2175.54 g/mol. Its IUPAC name is [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

• Compound Name: [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930132
• Molecular Formula: C137H256O17
• Molecular Weight: 2175.54 g/mol
• Exact Mass: 2173.92
• IUPAC Name: [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@@H]1C(CO)O[C@H](O[C@H]2OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-82-87-92-97-111(7)102-115(11)106-119(15)133(144)151-128-122(108-138)148-136(130(127(128)142)153-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3)154-137-131(150-124(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(152-134(145)120(16)107-116(12)103-112(8)98-93-88-83-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)126(141)123(149-137)109-147-132(143)118(14)105-114(10)101-110(6)96-91-86-81-76-71-67-56-51-46-41-36-31-26-21-4/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121-,122?,123?,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1
• InChIKey: OSYFYVMYZIGXAV-WKXWYZSLSA-N
• XLogP: 39.32
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 109
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.54
LogP ≤ 5	39.32
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 [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The IUPAC name of [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930132) is [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

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

The canonical SMILES for [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@@H]1C(CO)O[C@H](O[C@H]2OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O.

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

The InChIKey is OSYFYVMYZIGXAV-WKXWYZSLSA-N. The full InChI is InChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-82-87-92-97-111(7)102-115(11)106-119(15)133(144)151-128-122(108-138)148-136(130(127(128)142)153-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3)154-137-131(150-124(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(152-134(145)120(16)107-116(12)103-112(8)98-93-88-83-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)126(141)123(149-137)109-147-132(143)118(14)105-114(10)101-110(6)96-91-86-81-76-71-67-56-51-46-41-36-31-26-21-4/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121-,122?,123?,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1.

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

[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2175.54 g/mol, XLogP of 39.32, 109 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).