[(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-trimethyltetracos-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-trimethylpentacos-2-enoate

C139H260O17 — CID 52930716

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-trimethyltetracos-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-trimethylpentacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC[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@@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)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O
InChIInChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-80-83-88-93-98-112(6)103-116(10)107-120(14)134(145)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-85-79-74-69-65-60-55-50-45-40-35-30-25-20-3)156-139-133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-84-78-73-68-64-59-54-49-44-39-34-29-24-19-2)128(143)125(151-139)111-149-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1
InChIKeyJDWPYWQIAFVSMJ-XZNKVRDPSA-N
MW2203.59 g/mol
LogP40.10
Rot. Bonds111

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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-trimethylpentacos-2-enoate (PubChem CID 52930716) has the molecular formula C139H260O17 and a molecular weight of 2203.59 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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-trimethylpentacos-2-enoate
PubChem CID52930716
Molecular FormulaC139H260O17
Molecular Weight2203.59 g/mol
Exact Mass2201.95
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-trimethyltetracos-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-trimethylpentacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC[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@@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)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O
InChIInChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-80-83-88-93-98-112(6)103-116(10)107-120(14)134(145)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-85-79-74-69-65-60-55-50-45-40-35-30-25-20-3)156-139-133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-84-78-73-68-64-59-54-49-44-39-34-29-24-19-2)128(143)125(151-139)111-149-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/m0/s1
InChIKeyJDWPYWQIAFVSMJ-XZNKVRDPSA-N
XLogP40.10
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds111
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.59
LogP ≤ 540.10
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-trimethyltetracos-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-trimethylpentacos-2-enoate with MolForge

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Related Compounds

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52929969
[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930226
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930971
[(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-trimethylpentacos-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 52930850
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930834
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930339
[(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
[(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
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930215
[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929976
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930980
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate
CID 52930105

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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-trimethylpentacos-2-enoate (CID 52930716) 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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-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@@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)CCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C1O.
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-trimethyltetracos-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-trimethylpentacos-2-enoate?
The InChIKey is JDWPYWQIAFVSMJ-XZNKVRDPSA-N. The full InChI is InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-80-83-88-93-98-112(6)103-116(10)107-120(14)134(145)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-85-79-74-69-65-60-55-50-45-40-35-30-25-20-3)156-139-133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-84-78-73-68-64-59-54-49-44-39-34-29-24-19-2)128(143)125(151-139)111-149-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124?,125?,127-,128+,129?,130+,131?,132-,133+,138+,139+/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-trimethyltetracos-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-trimethylpentacos-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-trimethyltetracos-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-trimethylpentacos-2-enoate has a molecular weight of 2203.59 g/mol, XLogP of 40.10, 111 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-trimethyltetracos-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-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).