(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid

C78H152O3 — CID 58300520

IUPAC(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](O)CCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73-,74?,75-,76+,77-/m1/s1
InChIKeyUJPOZISPJYFURI-JHLJUSABSA-N
MW1138.07 g/mol
LogP27.50
Rot. Bonds71

About (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid

(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid (PubChem CID 58300520) has the molecular formula C78H152O3 and a molecular weight of 1138.07 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
PubChem CID58300520
Molecular FormulaC78H152O3
Molecular Weight1138.07 g/mol
Exact Mass1137.17
IUPAC Name(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](O)CCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73-,74?,75-,76+,77-/m1/s1
InChIKeyUJPOZISPJYFURI-JHLJUSABSA-N
XLogP27.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds71
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.07
LogP ≤ 527.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
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
(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
CID 91972233
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-docosyl-3-hydroxy-31-(3-icosan-2-yloxiran-2-yl)hentriacontanoic acid
CID 171118871
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid (CID 58300520) is (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](O)CCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCC[C@@H]1CC1CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid?
The InChIKey is UJPOZISPJYFURI-JHLJUSABSA-N. The full InChI is InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73-,74?,75-,76+,77-/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid?
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid has a molecular weight of 1138.07 g/mol, XLogP of 27.50, 71 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid is sourced from PubChem (CID 58300520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).