Alfacalcidol

Name: Alfacalcidol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₄₄O₂ — CID 5282181

💊View drug profile → alfacalcidol

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtrans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol

SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

InChIInChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

InChIKeyOFHCOWSQAMBJIW-AVJTYSNKSA-N

MW400.65 g/mol

LogP6.59

Rot. Bonds6

About Alfacalcidol

Alfacalcidol (PubChem CID 5282181) has the molecular formula C₂₇H₄₄O₂ and a molecular weight of 400.65 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name	Alfacalcidol
PubChem CID	5282181
Molecular Formula	C₂₇H₄₄O₂
Molecular Weight	400.65 g/mol
Exact Mass	400.33
IUPAC Name	trans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
SMILES	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI	InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey	OFHCOWSQAMBJIW-AVJTYSNKSA-N
XLogP	6.59
TPSA	40.46 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Alfacalcidol?

The IUPAC name of Alfacalcidol (CID 5282181) is trans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for Alfacalcidol?

The canonical SMILES for Alfacalcidol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of Alfacalcidol?

The InChIKey is OFHCOWSQAMBJIW-AVJTYSNKSA-N. The full InChI is InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1.

What are the key properties of Alfacalcidol?

Alfacalcidol has a molecular weight of 400.65 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Alfacalcidol is sourced from PubChem (CID 5282181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: A · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 5282181 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 130 — approved-drug record (CC BY-SA 4.0)

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