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

C132H244O16 — CID 52930009

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

[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (PubChem CID 52930009) has the molecular formula C132H244O16 and a molecular weight of 2087.39 g/mol. Its IUPAC name is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.

Molecular Properties

• Compound Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
• PubChem CID: 52930009
• Molecular Formula: C132H244O16
• Molecular Weight: 2087.39 g/mol
• Exact Mass: 2085.83
• IUPAC Name: [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-76-81-86-91-106(6)96-110(10)100-114(14)127(137)141-105-119-121(135)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)126(144-120(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)132(143-119)148-131-125(147-130(140)117(17)103-113(13)99-109(9)94-89-84-78-72-67-63-56-51-46-41-36-31-26-21-4)122(136)123(118(104-133)142-131)145-128(138)115(15)101-111(11)97-107(7)92-87-82-77-71-66-62-55-50-45-40-35-30-25-20-3/h100-103,106-113,118-119,121-126,131-133,135-136H,18-99,104-105H2,1-17H3/b114-100+,115-101+,116-102+,117-103+/t106-,107-,108-,109-,110-,111-,112-,113-,118?,119?,121+,122?,123+,124?,125-,126+,131+,132+/m0/s1
• InChIKey: GLNCYZYKOCTOFB-IPEYRFOMSA-N
• XLogP: 38.32
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 103
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.39
LogP ≤ 5	38.32
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 [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?

The IUPAC name of [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (CID 52930009) is [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.

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

The canonical SMILES for [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is CCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)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)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?

The InChIKey is GLNCYZYKOCTOFB-IPEYRFOMSA-N. The full InChI is InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-76-81-86-91-106(6)96-110(10)100-114(14)127(137)141-105-119-121(135)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)126(144-120(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)132(143-119)148-131-125(147-130(140)117(17)103-113(13)99-109(9)94-89-84-78-72-67-63-56-51-46-41-36-31-26-21-4)122(136)123(118(104-133)142-131)145-128(138)115(15)101-111(11)97-107(7)92-87-82-77-71-66-62-55-50-45-40-35-30-25-20-3/h100-103,106-113,118-119,121-126,131-133,135-136H,18-99,104-105H2,1-17H3/b114-100+,115-101+,116-102+,117-103+/t106-,107-,108-,109-,110-,111-,112-,113-,118?,119?,121+,122?,123+,124?,125-,126+,131+,132+/m0/s1.

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

[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate has a molecular weight of 2087.39 g/mol, XLogP of 38.32, 103 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is sourced from PubChem (CID 52930009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).