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

C138H256O16 — CID 52930521

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

[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930521) has the molecular formula C138H256O16 and a molecular weight of 2171.55 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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930521
• Molecular Formula: C138H256O16
• Molecular Weight: 2171.55 g/mol
• Exact Mass: 2169.92
• IUPAC Name: [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-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(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)CCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C138H256O16/c1-18-23-28-33-38-43-48-53-58-61-65-69-74-79-84-88-93-98-113(7)103-117(11)107-121(15)134(144)151-129-124(110-139)148-137(131(128(129)142)153-136(146)123(17)109-119(13)105-115(9)100-95-90-85-80-75-70-66-62-59-54-49-44-39-34-29-24-19-2)154-138-132(150-126(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(152-135(145)122(16)108-118(12)104-114(8)99-94-89-83-77-72-67-57-52-47-42-37-32-27-22-5)127(141)125(149-138)111-147-133(143)120(14)106-116(10)102-112(6)97-92-87-82-78-73-68-64-60-55-50-45-40-35-30-25-20-3/h106-109,112-119,124-125,127-132,137-139,141-142H,18-105,110-111H2,1-17H3/b120-106+,121-107+,122-108+,123-109+/t112-,113-,114-,115-,116-,117-,118-,119-,124?,125?,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1
• InChIKey: FMUUOFADUKYELO-IHPDFVCCSA-N
• XLogP: 40.66
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 109
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.55
LogP ≤ 5	40.66
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-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930521) is [(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-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(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)CCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The InChIKey is FMUUOFADUKYELO-IHPDFVCCSA-N. The full InChI is InChI=1S/C138H256O16/c1-18-23-28-33-38-43-48-53-58-61-65-69-74-79-84-88-93-98-113(7)103-117(11)107-121(15)134(144)151-129-124(110-139)148-137(131(128(129)142)153-136(146)123(17)109-119(13)105-115(9)100-95-90-85-80-75-70-66-62-59-54-49-44-39-34-29-24-19-2)154-138-132(150-126(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(152-135(145)122(16)108-118(12)104-114(8)99-94-89-83-77-72-67-57-52-47-42-37-32-27-22-5)127(141)125(149-138)111-147-133(143)120(14)106-116(10)102-112(6)97-92-87-82-78-73-68-64-60-55-50-45-40-35-30-25-20-3/h106-109,112-119,124-125,127-132,137-139,141-142H,18-105,110-111H2,1-17H3/b120-106+,121-107+,122-108+,123-109+/t112-,113-,114-,115-,116-,117-,118-,119-,124?,125?,127+,128?,129+,130?,131-,132+,137+,138+/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-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2171.55 g/mol, XLogP of 40.66, 109 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-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).