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

C138H258O17 — CID 52930600

IUPAC[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[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]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-58-61-62-66-69-74-79-84-89-94-99-113(8)104-117(12)108-121(16)135(146)154-131-128(143)129(152-133(144)119(14)106-115(10)102-111(6)97-92-87-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2)123(109-139)149-137(131)155-138-132(151-125(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(153-134(145)120(15)107-116(11)103-112(7)98-93-88-82-77-72-67-57-52-47-42-37-32-27-22-5)127(142)124(150-138)110-148-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1
InChIKeyZOXHIWICVPVBET-OPBNFDCFSA-N
MW2189.57 g/mol
LogP39.71
Rot. Bonds110

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

[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 52930600) has the molecular formula C138H258O17 and a molecular weight of 2189.57 g/mol. Its IUPAC name is [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
PubChem CID52930600
Molecular FormulaC138H258O17
Molecular Weight2189.57 g/mol
Exact Mass2187.93
IUPAC Name[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[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]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-58-61-62-66-69-74-79-84-89-94-99-113(8)104-117(12)108-121(16)135(146)154-131-128(143)129(152-133(144)119(14)106-115(10)102-111(6)97-92-87-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2)123(109-139)149-137(131)155-138-132(151-125(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(153-134(145)120(15)107-116(11)103-112(7)98-93-88-82-77-72-67-57-52-47-42-37-32-27-22-5)127(142)124(150-138)110-148-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1
InChIKeyZOXHIWICVPVBET-OPBNFDCFSA-N
XLogP39.71
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds110
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002189.57
LogP ≤ 539.71
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 [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930600) is [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[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]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 ZOXHIWICVPVBET-OPBNFDCFSA-N. The full InChI is InChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-58-61-62-66-69-74-79-84-89-94-99-113(8)104-117(12)108-121(16)135(146)154-131-128(143)129(152-133(144)119(14)106-115(10)102-111(6)97-92-87-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2)123(109-139)149-137(131)155-138-132(151-125(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(153-134(145)120(15)107-116(11)103-112(7)98-93-88-82-77-72-67-57-52-47-42-37-32-27-22-5)127(142)124(150-138)110-148-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1.
What are the key properties of [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 2189.57 g/mol, XLogP of 39.71, 110 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 52930600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).