17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid

C59H112O8 — CID 154492101

IUPAC17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
SMILESCC(=O)C(CCCCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C59H112O8/c1-50(2)44-38-32-26-20-14-8-11-17-23-29-35-41-47-57(54(61)62,48-42-36-30-24-18-12-9-15-21-27-33-39-45-51(3)4)59(67,56(65)66)58(53(7)60,55(63)64)49-43-37-31-25-19-13-10-16-22-28-34-40-46-52(5)6/h50-52,67H,8-49H2,1-7H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyQJMWYHIAARENFS-UHFFFAOYSA-N
MW949.54 g/mol
LogP17.89
Rot. Bonds51

About 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid

17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid (PubChem CID 154492101) has the molecular formula C59H112O8 and a molecular weight of 949.54 g/mol. Its IUPAC name is 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid.

Molecular Properties

Compound Name17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
PubChem CID154492101
Molecular FormulaC59H112O8
Molecular Weight949.54 g/mol
Exact Mass948.84
IUPAC Name17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
SMILESCC(=O)C(CCCCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C59H112O8/c1-50(2)44-38-32-26-20-14-8-11-17-23-29-35-41-47-57(54(61)62,48-42-36-30-24-18-12-9-15-21-27-33-39-45-51(3)4)59(67,56(65)66)58(53(7)60,55(63)64)49-43-37-31-25-19-13-10-16-22-28-34-40-46-52(5)6/h50-52,67H,8-49H2,1-7H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyQJMWYHIAARENFS-UHFFFAOYSA-N
XLogP17.89
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.54
LogP ≤ 517.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 88540815
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CID 88541389
16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid
CID 88541051
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CID 88541073
2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid
CID 91553735
2,2-diethyl-8-methylnonanoic acid
CID 162011616
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid?
The IUPAC name of 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid (CID 154492101) is 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid.
What is the SMILES notation for 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid?
The canonical SMILES for 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid is CC(=O)C(CCCCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(C(=O)O)C(CCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid?
The InChIKey is QJMWYHIAARENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112O8/c1-50(2)44-38-32-26-20-14-8-11-17-23-29-35-41-47-57(54(61)62,48-42-36-30-24-18-12-9-15-21-27-33-39-45-51(3)4)59(67,56(65)66)58(53(7)60,55(63)64)49-43-37-31-25-19-13-10-16-22-28-34-40-46-52(5)6/h50-52,67H,8-49H2,1-7H3,(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid?
17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid has a molecular weight of 949.54 g/mol, XLogP of 17.89, 51 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid is sourced from PubChem (CID 154492101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).