[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate

C146H272O16 — CID 52930952

IUPAC[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[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)CCCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C146H272O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-90-95-100-105-120(6)110-124(10)114-128(14)141(151)155-119-133-135(149)138(160-143(153)130(16)116-126(12)112-122(8)107-102-97-92-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)140(158-134(148)109-104-99-94-89-84-79-70-57-52-47-42-37-32-27-22-5)146(157-133)162-145-139(161-144(154)131(17)117-127(13)113-123(9)108-103-98-93-88-83-78-74-69-65-61-56-51-46-41-36-31-26-21-4)136(150)137(132(118-147)156-145)159-142(152)129(15)115-125(11)111-121(7)106-101-96-91-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h114-117,120-127,132-133,135-140,145-147,149-150H,18-113,118-119H2,1-17H3/b128-114+,129-115+,130-116+,131-117+/t120-,121-,122-,123-,124-,125-,126-,127-,132?,133?,135+,136?,137+,138?,139-,140+,145+,146+/m0/s1
InChIKeyZNPFXBGJSDTBDC-ZLOUHKADSA-N
MW2283.77 g/mol
LogP43.78
Rot. Bonds117

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

[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930952) has the molecular formula C146H272O16 and a molecular weight of 2283.77 g/mol. Its IUPAC name is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

Compound Name[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
PubChem CID52930952
Molecular FormulaC146H272O16
Molecular Weight2283.77 g/mol
Exact Mass2282.05
IUPAC Name[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[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)CCCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C146H272O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-90-95-100-105-120(6)110-124(10)114-128(14)141(151)155-119-133-135(149)138(160-143(153)130(16)116-126(12)112-122(8)107-102-97-92-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)140(158-134(148)109-104-99-94-89-84-79-70-57-52-47-42-37-32-27-22-5)146(157-133)162-145-139(161-144(154)131(17)117-127(13)113-123(9)108-103-98-93-88-83-78-74-69-65-61-56-51-46-41-36-31-26-21-4)136(150)137(132(118-147)156-145)159-142(152)129(15)115-125(11)111-121(7)106-101-96-91-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h114-117,120-127,132-133,135-140,145-147,149-150H,18-113,118-119H2,1-17H3/b128-114+,129-115+,130-116+,131-117+/t120-,121-,122-,123-,124-,125-,126-,127-,132?,133?,135+,136?,137+,138?,139-,140+,145+,146+/m0/s1
InChIKeyZNPFXBGJSDTBDC-ZLOUHKADSA-N
XLogP43.78
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds117
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002283.77
LogP ≤ 543.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,5R,6R)-3-hydroxy-6-[(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-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930819
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930191
[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930521
[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930627
[(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-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929867
[(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-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930139
[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930776
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929937
[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930796
[(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
[(2R,3R,5R)-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-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930744
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The IUPAC name of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52930952) is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.
What is the SMILES notation for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The canonical SMILES for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[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)CCCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O.
What is the InChIKey of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The InChIKey is ZNPFXBGJSDTBDC-ZLOUHKADSA-N. The full InChI is InChI=1S/C146H272O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-90-95-100-105-120(6)110-124(10)114-128(14)141(151)155-119-133-135(149)138(160-143(153)130(16)116-126(12)112-122(8)107-102-97-92-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)140(158-134(148)109-104-99-94-89-84-79-70-57-52-47-42-37-32-27-22-5)146(157-133)162-145-139(161-144(154)131(17)117-127(13)113-123(9)108-103-98-93-88-83-78-74-69-65-61-56-51-46-41-36-31-26-21-4)136(150)137(132(118-147)156-145)159-142(152)129(15)115-125(11)111-121(7)106-101-96-91-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h114-117,120-127,132-133,135-140,145-147,149-150H,18-113,118-119H2,1-17H3/b128-114+,129-115+,130-116+,131-117+/t120-,121-,122-,123-,124-,125-,126-,127-,132?,133?,135+,136?,137+,138?,139-,140+,145+,146+/m0/s1.
What are the key properties of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2283.77 g/mol, XLogP of 43.78, 117 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52930952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).