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

C140H260O16 — CID 52930627

About [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930627) has the molecular formula C140H260O16 and a molecular weight of 2199.60 g/mol. Its IUPAC name is [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930627
• Molecular Formula: C140H260O16
• Molecular Weight: 2199.60 g/mol
• Exact Mass: 2197.95
• IUPAC Name: [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-58-61-63-67-71-76-81-85-90-95-100-115(7)105-119(11)109-123(15)136(146)153-131-126(112-141)150-139(133(130(131)144)155-138(148)125(17)111-121(13)107-117(9)102-97-92-87-82-77-72-68-64-62-59-54-49-44-39-34-29-24-19-2)156-140-134(152-128(142)103-98-93-88-83-78-73-65-56-51-46-41-36-31-26-21-4)132(154-137(147)124(16)110-120(12)106-116(8)101-96-91-86-80-75-70-66-60-55-50-45-40-35-30-25-20-3)129(143)127(151-140)113-149-135(145)122(14)108-118(10)104-114(6)99-94-89-84-79-74-69-57-52-47-42-37-32-27-22-5/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126?,127?,129+,130?,131+,132?,133-,134+,139+,140+/m0/s1
• InChIKey: YCOMXPLULDWNIX-PDMUDHMSSA-N
• XLogP: 41.44
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 111
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.60
LogP ≤ 5	41.44
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 [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930627) is [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C1O.

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

The InChIKey is YCOMXPLULDWNIX-PDMUDHMSSA-N. The full InChI is InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-58-61-63-67-71-76-81-85-90-95-100-115(7)105-119(11)109-123(15)136(146)153-131-126(112-141)150-139(133(130(131)144)155-138(148)125(17)111-121(13)107-117(9)102-97-92-87-82-77-72-68-64-62-59-54-49-44-39-34-29-24-19-2)156-140-134(152-128(142)103-98-93-88-83-78-73-65-56-51-46-41-36-31-26-21-4)132(154-137(147)124(16)110-120(12)106-116(8)101-96-91-86-80-75-70-66-60-55-50-45-40-35-30-25-20-3)129(143)127(151-140)113-149-135(145)122(14)108-118(10)104-114(6)99-94-89-84-79-74-69-57-52-47-42-37-32-27-22-5/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126?,127?,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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2199.60 g/mol, XLogP of 41.44, 111 rotatable bonds, 3 hydrogen bond donors, and 16 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-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).