Ergocalciferol

C₂₈H₄₄O — CID 5280793

About Ergocalciferol

Ergocalciferol (PubChem CID 5280793) has the molecular formula C₂₈H₄₄O and a molecular weight of 396.66 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: Ergocalciferol
• PubChem CID: 5280793
• Molecular Formula: C₂₈H₄₄O
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.34
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
• InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
• InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
• XLogP: 7.64
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ergocalciferol?

The IUPAC name of Ergocalciferol (CID 5280793) is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for Ergocalciferol?

The canonical SMILES for Ergocalciferol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.

What is the InChIKey of Ergocalciferol?

The InChIKey is MECHNRXZTMCUDQ-RKHKHRCZSA-N. The full InChI is InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1.

What are the key properties of Ergocalciferol?

Ergocalciferol has a molecular weight of 396.66 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Ergocalciferol is sourced from PubChem (CID 5280793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5280793 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2838 — approved-drug record (CC BY-SA 4.0)

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