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

C142H264O16 — CID 52930301

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

[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930301) has the molecular formula C142H264O16 and a molecular weight of 2227.66 g/mol. Its IUPAC name is [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
• PubChem CID: 52930301
• Molecular Formula: C142H264O16
• Molecular Weight: 2227.66 g/mol
• Exact Mass: 2225.98
• IUPAC Name: [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)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)CCCCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-57-61-65-69-74-78-83-88-93-98-103-118(8)108-122(12)112-126(16)139(149)156-134-131(145)129(115-151-137(147)124(14)110-120(10)106-116(6)101-96-91-86-81-76-72-67-63-59-55-50-45-40-35-30-25-20-3)153-142(136(134)154-130(144)105-100-95-90-85-80-71-52-47-42-37-32-27-22-5)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-84-79-75-70-66-62-58-54-49-44-39-34-29-24-19-2)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-82-77-73-68-64-60-56-51-46-41-36-31-26-21-4/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128?,129?,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1
• InChIKey: BNTPGKWQRHQYIB-JDHDACHMSA-N
• XLogP: 42.22
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 113
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.66
LogP ≤ 5	42.22
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 [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?

The IUPAC name of [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930301) is [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

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

The canonical SMILES for [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-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(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)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)CCCCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is BNTPGKWQRHQYIB-JDHDACHMSA-N. The full InChI is InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-57-61-65-69-74-78-83-88-93-98-103-118(8)108-122(12)112-126(16)139(149)156-134-131(145)129(115-151-137(147)124(14)110-120(10)106-116(6)101-96-91-86-81-76-72-67-63-59-55-50-45-40-35-30-25-20-3)153-142(136(134)154-130(144)105-100-95-90-85-80-71-52-47-42-37-32-27-22-5)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-84-79-75-70-66-62-58-54-49-44-39-34-29-24-19-2)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-82-77-73-68-64-60-56-51-46-41-36-31-26-21-4/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128?,129?,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1.

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

[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2227.66 g/mol, XLogP of 42.22, 113 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).