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

C131H242O16 — CID 52929861

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

[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 52929861) has the molecular formula C131H242O16 and a molecular weight of 2073.36 g/mol. Its IUPAC name is [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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: [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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: 52929861
• Molecular Formula: C131H242O16
• Molecular Weight: 2073.36 g/mol
• Exact Mass: 2071.81
• IUPAC Name: [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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(CO)O[C@H](O[C@H]2OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C131H242O16/c1-18-23-28-33-38-43-48-53-57-58-59-64-68-73-78-81-86-91-106(7)96-110(11)100-114(15)127(137)144-122-117(103-132)141-130(124(121(122)135)146-129(139)116(17)102-112(13)98-108(9)93-88-83-77-72-67-63-56-51-46-41-36-31-26-21-4)147-131-125(143-119(133)94-89-84-79-74-69-60-52-47-42-37-32-27-22-5)123(145-128(138)115(16)101-111(12)97-107(8)92-87-82-76-71-66-62-55-50-45-40-35-30-25-20-3)120(134)118(142-131)104-140-126(136)113(14)99-109(10)95-105(6)90-85-80-75-70-65-61-54-49-44-39-34-29-24-19-2/h99-102,105-112,117-118,120-125,130-132,134-135H,18-98,103-104H2,1-17H3/b113-99+,114-100+,115-101+,116-102+/t105-,106-,107-,108-,109-,110-,111-,112-,117?,118?,120+,121?,122+,123?,124-,125+,130+,131+/m0/s1
• InChIKey: JGIAHEANFWKJDV-NCUXWEIMSA-N
• XLogP: 37.93
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 102
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.36
LogP ≤ 5	37.93
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)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52929861) is [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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(CO)O[C@H](O[C@H]2OC(COC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)C1O.

What is the InChIKey of [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 JGIAHEANFWKJDV-NCUXWEIMSA-N. The full InChI is InChI=1S/C131H242O16/c1-18-23-28-33-38-43-48-53-57-58-59-64-68-73-78-81-86-91-106(7)96-110(11)100-114(15)127(137)144-122-117(103-132)141-130(124(121(122)135)146-129(139)116(17)102-112(13)98-108(9)93-88-83-77-72-67-63-56-51-46-41-36-31-26-21-4)147-131-125(143-119(133)94-89-84-79-74-69-60-52-47-42-37-32-27-22-5)123(145-128(138)115(16)101-111(12)97-107(8)92-87-82-76-71-66-62-55-50-45-40-35-30-25-20-3)120(134)118(142-131)104-140-126(136)113(14)99-109(10)95-105(6)90-85-80-75-70-65-61-54-49-44-39-34-29-24-19-2/h99-102,105-112,117-118,120-125,130-132,134-135H,18-98,103-104H2,1-17H3/b113-99+,114-100+,115-101+,116-102+/t105-,106-,107-,108-,109-,110-,111-,112-,117?,118?,120+,121?,122+,123?,124-,125+,130+,131+/m0/s1.

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

[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 2073.36 g/mol, XLogP of 37.93, 102 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(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 52929861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).