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

C142H266O17 — CID 52930967

IUPAC[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-64-69-72-77-82-86-91-96-101-115(6)106-119(10)110-123(14)137(148)156-133-127(113-143)153-141(135(132(133)147)158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-81-76-71-67-60-55-50-45-40-35-30-25-20-3)159-142-136(155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)134(157-138(149)124(15)111-120(11)107-116(7)102-97-92-87-83-78-73-70-65-63-59-54-49-44-39-34-29-24-19-2)131(146)128(154-142)114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-68-61-56-51-46-41-36-31-26-21-4/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1
InChIKeyWHVMODORIPKVMG-LHMDKCJUSA-N
MW2245.67 g/mol
LogP41.27
Rot. Bonds114

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

[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930967) has the molecular formula C142H266O17 and a molecular weight of 2245.67 g/mol. Its IUPAC name is [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

Compound Name[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
PubChem CID52930967
Molecular FormulaC142H266O17
Molecular Weight2245.67 g/mol
Exact Mass2244.00
IUPAC Name[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-64-69-72-77-82-86-91-96-101-115(6)106-119(10)110-123(14)137(148)156-133-127(113-143)153-141(135(132(133)147)158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-81-76-71-67-60-55-50-45-40-35-30-25-20-3)159-142-136(155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)134(157-138(149)124(15)111-120(11)107-116(7)102-97-92-87-83-78-73-70-65-63-59-54-49-44-39-34-29-24-19-2)131(146)128(154-142)114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-68-61-56-51-46-41-36-31-26-21-4/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1
InChIKeyWHVMODORIPKVMG-LHMDKCJUSA-N
XLogP41.27
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds114
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.67
LogP ≤ 541.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

Analyze [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The IUPAC name of [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930967) is [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.
What is the SMILES notation for [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The canonical SMILES for [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-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@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The InChIKey is WHVMODORIPKVMG-LHMDKCJUSA-N. The full InChI is InChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-64-69-72-77-82-86-91-96-101-115(6)106-119(10)110-123(14)137(148)156-133-127(113-143)153-141(135(132(133)147)158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-81-76-71-67-60-55-50-45-40-35-30-25-20-3)159-142-136(155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)134(157-138(149)124(15)111-120(11)107-116(7)102-97-92-87-83-78-73-70-65-63-59-54-49-44-39-34-29-24-19-2)131(146)128(154-142)114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-68-61-56-51-46-41-36-31-26-21-4/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1.
What are the key properties of [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2245.67 g/mol, XLogP of 41.27, 114 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).