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

C140H262O17 — CID 52930657

About [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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 52930657) has the molecular formula C140H262O17 and a molecular weight of 2217.62 g/mol. Its IUPAC name is [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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: 52930657
• Molecular Formula: C140H262O17
• Molecular Weight: 2217.62 g/mol
• Exact Mass: 2215.96
• IUPAC Name: [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C140H262O17/c1-18-23-28-33-38-43-48-53-58-62-63-68-71-76-81-85-90-95-100-114(7)105-118(11)109-122(15)136(147)154-131-125(111-141)151-139(133(130(131)145)156-138(149)124(17)128(143)120(13)107-116(9)102-97-92-87-82-77-72-67-61-56-51-46-41-36-31-26-21-4)157-140-134(153-127(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)132(155-137(148)123(16)110-119(12)106-115(8)101-96-91-86-80-75-70-66-60-55-50-45-40-35-30-25-20-3)129(144)126(152-140)112-150-135(146)121(14)108-117(10)104-113(6)99-94-89-84-79-74-69-65-59-54-49-44-39-34-29-24-19-2/h108-110,113-120,124-126,128-134,139-141,143-145H,18-107,111-112H2,1-17H3/b121-108+,122-109+,123-110+/t113-,114-,115-,116-,117-,118-,119-,120-,124-,125?,126?,128-,129+,130?,131+,132?,133-,134+,139+,140+/m0/s1
• InChIKey: WSBALSQIDQDEQY-QZYJOAORSA-N
• XLogP: 40.49
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 112
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.62
LogP ≤ 5	40.49
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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930657) is [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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 WSBALSQIDQDEQY-QZYJOAORSA-N. The full InChI is InChI=1S/C140H262O17/c1-18-23-28-33-38-43-48-53-58-62-63-68-71-76-81-85-90-95-100-114(7)105-118(11)109-122(15)136(147)154-131-125(111-141)151-139(133(130(131)145)156-138(149)124(17)128(143)120(13)107-116(9)102-97-92-87-82-77-72-67-61-56-51-46-41-36-31-26-21-4)157-140-134(153-127(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)132(155-137(148)123(16)110-119(12)106-115(8)101-96-91-86-80-75-70-66-60-55-50-45-40-35-30-25-20-3)129(144)126(152-140)112-150-135(146)121(14)108-117(10)104-113(6)99-94-89-84-79-74-69-65-59-54-49-44-39-34-29-24-19-2/h108-110,113-120,124-126,128-134,139-141,143-145H,18-107,111-112H2,1-17H3/b121-108+,122-109+,123-110+/t113-,114-,115-,116-,117-,118-,119-,120-,124-,125?,126?,128-,129+,130?,131+,132?,133-,134+,139+,140+/m0/s1.

What are the key properties of [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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 2217.62 g/mol, XLogP of 40.49, 112 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-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 52930657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).