[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

C182H350O19 — CID 155616886

IUPAC[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
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]3C[C@@H]3[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C182H350O19/c1-11-17-23-29-35-41-47-53-57-61-63-65-67-77-85-95-105-115-125-135-145-163(167(183)147-137-127-117-107-97-87-79-71-69-75-83-93-101-111-121-131-141-159-151-165(159)155(7)149-161(143-133-123-113-103-91-51-45-39-33-27-21-15-5)177(191)197-157(9)139-129-119-109-99-89-81-73-59-55-49-43-37-31-25-19-13-3)179(193)195-153-169-171(185)173(187)175(189)181(199-169)201-182-176(190)174(188)172(186)170(200-182)154-196-180(194)164(146-136-126-116-106-96-86-78-68-66-64-62-58-54-48-42-36-30-24-18-12-2)168(184)148-138-128-118-108-98-88-80-72-70-76-84-94-102-112-122-132-142-160-152-166(160)156(8)150-162(144-134-124-114-104-92-52-46-40-34-28-22-16-6)178(192)198-158(10)140-130-120-110-100-90-82-74-60-56-50-44-38-32-26-20-14-4/h155-176,181-190H,11-154H2,1-10H3/t155-,156-,157-,158-,159-,160-,161?,162?,163+,164+,165+,166+,167+,168+,169?,170?,171?,172?,173?,174?,175?,176?,181?,182?/m0/s1
InChIKeyVAMUZCMIRZCNFX-RYQVNUKWSA-N
MW2842.78 g/mol
LogP54.03
Rot. Bonds160

About [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

[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 (PubChem CID 155616886) has the molecular formula C182H350O19 and a molecular weight of 2842.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155616886
Molecular FormulaC182H350O19
Molecular Weight2842.78 g/mol
Exact Mass2840.64
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]3C[C@@H]3[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C182H350O19/c1-11-17-23-29-35-41-47-53-57-61-63-65-67-77-85-95-105-115-125-135-145-163(167(183)147-137-127-117-107-97-87-79-71-69-75-83-93-101-111-121-131-141-159-151-165(159)155(7)149-161(143-133-123-113-103-91-51-45-39-33-27-21-15-5)177(191)197-157(9)139-129-119-109-99-89-81-73-59-55-49-43-37-31-25-19-13-3)179(193)195-153-169-171(185)173(187)175(189)181(199-169)201-182-176(190)174(188)172(186)170(200-182)154-196-180(194)164(146-136-126-116-106-96-86-78-68-66-64-62-58-54-48-42-36-30-24-18-12-2)168(184)148-138-128-118-108-98-88-80-72-70-76-84-94-102-112-122-132-142-160-152-166(160)156(8)150-162(144-134-124-114-104-92-52-46-40-34-28-22-16-6)178(192)198-158(10)140-130-120-110-100-90-82-74-60-56-50-44-38-32-26-20-14-4/h155-176,181-190H,11-154H2,1-10H3/t155-,156-,157-,158-,159-,160-,161?,162?,163+,164+,165+,166+,167+,168+,169?,170?,171?,172?,173?,174?,175?,176?,181?,182?/m0/s1
InChIKeyVAMUZCMIRZCNFX-RYQVNUKWSA-N
XLogP54.03
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds160
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002842.78
LogP ≤ 554.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 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-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870051
[(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
[(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)-2-[(1R)-1-hydroxy-16-[2-(19-methoxy-20-methyloctatriacontyl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870186
[(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
2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol
CID 162107869
[(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,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
[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,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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
CID 71546858
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]3C[C@@H]3[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [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?
The InChIKey is VAMUZCMIRZCNFX-RYQVNUKWSA-N. The full InChI is InChI=1S/C182H350O19/c1-11-17-23-29-35-41-47-53-57-61-63-65-67-77-85-95-105-115-125-135-145-163(167(183)147-137-127-117-107-97-87-79-71-69-75-83-93-101-111-121-131-141-159-151-165(159)155(7)149-161(143-133-123-113-103-91-51-45-39-33-27-21-15-5)177(191)197-157(9)139-129-119-109-99-89-81-73-59-55-49-43-37-31-25-19-13-3)179(193)195-153-169-171(185)173(187)175(189)181(199-169)201-182-176(190)174(188)172(186)170(200-182)154-196-180(194)164(146-136-126-116-106-96-86-78-68-66-64-62-58-54-48-42-36-30-24-18-12-2)168(184)148-138-128-118-108-98-88-80-72-70-76-84-94-102-112-122-132-142-160-152-166(160)156(8)150-162(144-134-124-114-104-92-52-46-40-34-28-22-16-6)178(192)198-158(10)140-130-120-110-100-90-82-74-60-56-50-44-38-32-26-20-14-4/h155-176,181-190H,11-154H2,1-10H3/t155-,156-,157-,158-,159-,160-,161?,162?,163+,164+,165+,166+,167+,168+,169?,170?,171?,172?,173?,174?,175?,176?,181?,182?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 2842.78 g/mol, XLogP of 54.03, 160 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155616886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).