(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate

C82H159O3- — CID 91972233

IUPAC(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1
InChIKeyNMUKDWDWSNBARX-KBJIXYQNSA-M
MW1193.17 g/mol
LogP27.72
Rot. Bonds75

About (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate

(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate (PubChem CID 91972233) has the molecular formula C82H159O3- and a molecular weight of 1193.17 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
PubChem CID91972233
Molecular FormulaC82H159O3-
Molecular Weight1193.17 g/mol
Exact Mass1192.23
IUPAC Name(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1
InChIKeyNMUKDWDWSNBARX-KBJIXYQNSA-M
XLogP27.72
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds75
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.17
LogP ≤ 527.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate with MolForge

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Related Compounds

(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
CID 162821800
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
2,3-dioctadecylbutanedioate
CID 21183582
N-[13-(2-hexylcyclopropyl)-4-hydroxytridecan-3-yl]hexadecanamide
CID 58241411
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
(2S,3S)-2-azaniumyl-3-hydroxynonanoate
CID 7356892
3-(1-hydroxyheptyl)undecan-2-one
CID 101077785
3-hydroxy-2-octyldodecanoic acid
CID 86181750

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate?
The IUPAC name of (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate (CID 91972233) is (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate.
What is the SMILES notation for (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate?
The canonical SMILES for (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate?
The InChIKey is NMUKDWDWSNBARX-KBJIXYQNSA-M. The full InChI is InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate?
(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate has a molecular weight of 1193.17 g/mol, XLogP of 27.72, 75 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate is sourced from PubChem (CID 91972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).