18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione

C37H72O5 — CID 90718850

IUPAC18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
SMILESCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39)37(42,36(41)33-38)35(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3/t36-/m0/s1
InChIKeyMRMAEHHWZYDWLT-BHVANESWSA-N
MW596.98 g/mol
LogP9.95
Rot. Bonds34

About 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione

18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione (PubChem CID 90718850) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione.

Molecular Properties

Compound Name18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
PubChem CID90718850
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
SMILESCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39)37(42,36(41)33-38)35(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3/t36-/m0/s1
InChIKeyMRMAEHHWZYDWLT-BHVANESWSA-N
XLogP9.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 59.95
H-Bond Donors ≤ 53
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

15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
CID 23710179
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383

Frequently Asked Questions

What is the IUPAC name of 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione?
The IUPAC name of 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione (CID 90718850) is 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione.
What is the SMILES notation for 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione?
The canonical SMILES for 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione is CCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCC)[C@@H](O)CO.
What is the InChIKey of 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione?
The InChIKey is MRMAEHHWZYDWLT-BHVANESWSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39)37(42,36(41)33-38)35(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3/t36-/m0/s1.
What are the key properties of 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione?
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione has a molecular weight of 596.98 g/mol, XLogP of 9.95, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione is sourced from PubChem (CID 90718850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).