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

C142H266O17 — CID 52930971

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

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930971) has the molecular formula C142H266O17 and a molecular weight of 2245.67 g/mol. Its IUPAC name is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930971
• Molecular Formula: C142H266O17
• Molecular Weight: 2245.67 g/mol
• Exact Mass: 2244.00
• IUPAC Name: [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-65-70-73-78-83-87-92-97-102-116(7)107-120(11)111-124(15)138(149)157-134-131(146)128(114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-67-61-56-51-46-41-36-31-26-21-4)154-142(136(134)155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)159-141-135(158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-82-77-72-69-64-60-55-50-45-40-35-30-25-20-3)132(147)133(127(113-143)153-141)156-137(148)123(14)110-119(10)106-115(6)101-96-91-86-81-76-71-68-63-59-54-49-44-39-34-29-24-19-2/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1
• InChIKey: DIFKQLOPMSJYKO-LHMDKCJUSA-N
• XLogP: 41.27
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 114
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.67
LogP ≤ 5	41.27
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,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The IUPAC name of [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930971) is [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

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

The canonical SMILES for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is DIFKQLOPMSJYKO-LHMDKCJUSA-N. The full InChI is InChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-65-70-73-78-83-87-92-97-102-116(7)107-120(11)111-124(15)138(149)157-134-131(146)128(114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-67-61-56-51-46-41-36-31-26-21-4)154-142(136(134)155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)159-141-135(158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-82-77-72-69-64-60-55-50-45-40-35-30-25-20-3)132(147)133(127(113-143)153-141)156-137(148)123(14)110-119(10)106-115(6)101-96-91-86-81-76-71-68-63-59-54-49-44-39-34-29-24-19-2/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1.

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

[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2245.67 g/mol, XLogP of 41.27, 114 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).