Colecalciferol

C₂₇H₄₄O — CID 5280795

About Colecalciferol

Colecalciferol (PubChem CID 5280795) has the molecular formula C₂₇H₄₄O and a molecular weight of 384.65 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: Colecalciferol
• PubChem CID: 5280795
• Molecular Formula: C₂₇H₄₄O
• Molecular Weight: 384.65 g/mol
• Exact Mass: 384.34
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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)CCCC(C)C)CC[C@@H]12
• InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
• InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
• XLogP: 7.62
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.65
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Colecalciferol?

The IUPAC name of Colecalciferol (CID 5280795) is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for Colecalciferol?

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

What is the InChIKey of Colecalciferol?

The InChIKey is QYSXJUFSXHHAJI-YRZJJWOYSA-N. The full InChI is InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1.

What are the key properties of Colecalciferol?

Colecalciferol has a molecular weight of 384.65 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Colecalciferol is sourced from PubChem (CID 5280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5280795 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2840 — approved-drug record (CC BY-SA 4.0)

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