7-Hydroxycholesterol

C₂₇H₄₆O₂ — CID 15571093

About 7-Hydroxycholesterol

7-Hydroxycholesterol (PubChem CID 15571093) has the molecular formula C₂₇H₄₆O₂ and a molecular weight of 402.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: 7-Hydroxycholesterol
• PubChem CID: 15571093
• Molecular Formula: C₂₇H₄₆O₂
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1
• InChIKey: OYXZMSRRJOYLLO-UOQFGJKXSA-N
• XLogP: 6.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-Hydroxycholesterol?

The IUPAC name of 7-Hydroxycholesterol (CID 15571093) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for 7-Hydroxycholesterol?

The canonical SMILES for 7-Hydroxycholesterol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 7-Hydroxycholesterol?

The InChIKey is OYXZMSRRJOYLLO-UOQFGJKXSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1.

What are the key properties of 7-Hydroxycholesterol?

7-Hydroxycholesterol has a molecular weight of 402.66 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-Hydroxycholesterol is sourced from PubChem (CID 15571093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15571093 — identifiers, structure, computed properties (public domain)

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