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

C139H260O17 — CID 52930680

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

[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930680) has the molecular formula C139H260O17 and a molecular weight of 2203.59 g/mol. Its IUPAC name is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

Molecular Properties

• Compound Name: [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930680
• Molecular Formula: C139H260O17
• Molecular Weight: 2203.59 g/mol
• Exact Mass: 2201.95
• IUPAC Name: [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-78-83-88-93-98-112(6)103-116(10)107-120(14)134(145)149-111-125-128(143)131(154-136(147)122(16)109-118(12)105-114(8)100-95-90-85-80-74-69-65-60-55-50-45-40-35-30-25-20-3)133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)139(151-125)156-138-132(155-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4)129(144)130(124(110-140)150-138)153-135(146)121(15)108-117(11)104-113(7)99-94-89-84-79-73-68-64-59-54-49-44-39-34-29-24-19-2/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1
• InChIKey: KHDRWCLCFLWYQM-XZNKVRDPSA-N
• XLogP: 40.10
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 111
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.59
LogP ≤ 5	40.10
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 [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The IUPAC name of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930680) is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

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

The canonical SMILES for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O.

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

The InChIKey is KHDRWCLCFLWYQM-XZNKVRDPSA-N. The full InChI is InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-78-83-88-93-98-112(6)103-116(10)107-120(14)134(145)149-111-125-128(143)131(154-136(147)122(16)109-118(12)105-114(8)100-95-90-85-80-74-69-65-60-55-50-45-40-35-30-25-20-3)133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)139(151-125)156-138-132(155-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4)129(144)130(124(110-140)150-138)153-135(146)121(15)108-117(11)104-113(7)99-94-89-84-79-73-68-64-59-54-49-44-39-34-29-24-19-2/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1.

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

[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2203.59 g/mol, XLogP of 40.10, 111 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).