[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

C182H354O17 — CID 45479269

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1
InChIKeyRZQKBZRYWGQSEN-BNGQEBJNSA-N
MW2814.82 g/mol
LogP55.27
Rot. Bonds164

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (PubChem CID 45479269) has the molecular formula C182H354O17 and a molecular weight of 2814.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
PubChem CID45479269
Molecular FormulaC182H354O17
Molecular Weight2814.82 g/mol
Exact Mass2812.68
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1
InChIKeyRZQKBZRYWGQSEN-BNGQEBJNSA-N
XLogP55.27
TPSA260.59 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds164
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002814.82
LogP ≤ 555.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(19-methoxy-20-methyloctatriacontyl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870186
[(2R,3R,5S)-5-[[(2R,3R,5S)-3-[(2R,5R)-3,4-dihydroxy-5-[[(2R)-2-[(1R)-1-hydroxy-18-[(1R)-2-[(17R,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]tetracosanoyl]oxymethyl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-18-[(1R)-2-[(17R,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]tetracosanoate
CID 162472021
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[[(2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
CID 155616886
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870051
[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
CID 132542132
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
CID 129460770
[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate
CID 130352794
(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
CID 140640769
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (CID 45479269) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The InChIKey is RZQKBZRYWGQSEN-BNGQEBJNSA-N. The full InChI is InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate has a molecular weight of 2814.82 g/mol, XLogP of 55.27, 164 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is sourced from PubChem (CID 45479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).