(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid

C32H62O6 — CID 118797963

IUPAC(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid
SMILESCC(CCCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)O
InChIInChI=1S/C32H62O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h26-30,32-34H,4-25H2,1-3H3,(H,35,36)/t26?,27-,28+,29-,30-,32-/m1/s1
InChIKeyNHZOXAWESIICEW-VOQZVSCUSA-N
MW542.84 g/mol
LogP8.16
Rot. Bonds25

About (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid

(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid (PubChem CID 118797963) has the molecular formula C32H62O6 and a molecular weight of 542.84 g/mol. Its IUPAC name is (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid.

Molecular Properties

Compound Name(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid
PubChem CID118797963
Molecular FormulaC32H62O6
Molecular Weight542.84 g/mol
Exact Mass542.45
IUPAC Name(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid
SMILESCC(CCCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)O
InChIInChI=1S/C32H62O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h26-30,32-34H,4-25H2,1-3H3,(H,35,36)/t26?,27-,28+,29-,30-,32-/m1/s1
InChIKeyNHZOXAWESIICEW-VOQZVSCUSA-N
XLogP8.16
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.84
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid?
The IUPAC name of (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid (CID 118797963) is (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid.
What is the SMILES notation for (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid?
The canonical SMILES for (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid is CC(CCCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)O.
What is the InChIKey of (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid?
The InChIKey is NHZOXAWESIICEW-VOQZVSCUSA-N. The full InChI is InChI=1S/C32H62O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h26-30,32-34H,4-25H2,1-3H3,(H,35,36)/t26?,27-,28+,29-,30-,32-/m1/s1.
What are the key properties of (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid?
(24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid has a molecular weight of 542.84 g/mol, XLogP of 8.16, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacosanoic acid is sourced from PubChem (CID 118797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).