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

C133H248O17 — CID 52929969

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

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52929969) has the molecular formula C133H248O17 and a molecular weight of 2119.43 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52929969
• Molecular Formula: C133H248O17
• Molecular Weight: 2119.43 g/mol
• Exact Mass: 2117.85
• IUPAC Name: [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C133H248O17/c1-18-23-28-33-38-43-48-53-57-59-61-65-69-74-79-84-89-94-108(8)99-112(12)103-116(16)130(141)149-126-123(138)124(147-128(139)114(14)101-110(10)97-106(6)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3)118(104-134)144-132(126)150-133-127(146-120(135)96-91-86-81-76-71-62-52-47-42-37-32-27-22-5)125(148-129(140)115(15)102-111(11)98-107(7)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)122(137)119(145-133)105-143-131(142)117(17)121(136)113(13)100-109(9)95-90-85-80-75-70-66-60-58-54-49-44-39-34-29-24-19-2/h101-103,106-113,117-119,121-127,132-134,136-138H,18-100,104-105H2,1-17H3/b114-101+,115-102+,116-103+/t106-,107-,108-,109-,110-,111-,112-,113-,117-,118?,119?,121-,122+,123?,124+,125?,126-,127+,132+,133+/m0/s1
• InChIKey: BRCUXSRTRRIRIJ-UQJJLUNESA-N
• XLogP: 37.76
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 105
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.43
LogP ≤ 5	37.76
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 [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52929969) is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is BRCUXSRTRRIRIJ-UQJJLUNESA-N. The full InChI is InChI=1S/C133H248O17/c1-18-23-28-33-38-43-48-53-57-59-61-65-69-74-79-84-89-94-108(8)99-112(12)103-116(16)130(141)149-126-123(138)124(147-128(139)114(14)101-110(10)97-106(6)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3)118(104-134)144-132(126)150-133-127(146-120(135)96-91-86-81-76-71-62-52-47-42-37-32-27-22-5)125(148-129(140)115(15)102-111(11)98-107(7)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)122(137)119(145-133)105-143-131(142)117(17)121(136)113(13)100-109(9)95-90-85-80-75-70-66-60-58-54-49-44-39-34-29-24-19-2/h101-103,106-113,117-119,121-127,132-134,136-138H,18-100,104-105H2,1-17H3/b114-101+,115-102+,116-103+/t106-,107-,108-,109-,110-,111-,112-,113-,117-,118?,119?,121-,122+,123?,124+,125?,126-,127+,132+,133+/m0/s1.

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

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2119.43 g/mol, XLogP of 37.76, 105 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52929969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).