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Molecule record

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H44O3

416.65 g/mol

Loading structure

Molecular properties

Formula
C27H44O3
Molar mass
416.65 g·mol−1
Exact mass
416.3290 Da
6
PubChem CID
5280453

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
  • 1,25-DHCC
  • 1,25-DIHYDROXYCHOLECALCIFEROL
  • 1,25-Dihydroxycholecaliferol
  • 1-alpha,25-Dihydroxyvitamin D3
  • 1a,25-Dihydroxycholecalciferol
  • 1alpha,25(OH)2D3
  • 1alpha,25-Dihydroxycholecalciferol
Show all 24 synonyms
  • 1alpha,25-Dihydroxyvitamin D3
  • 32222-06-3
  • Calcijex
  • Calcitriolum
  • DN 101
  • Decostriol
  • Dihydroxyvitamin D3
  • FXC9231JVH
  • Ro 21-5535
  • Ro 215535
  • Rocaltrol
  • Silkis
  • Soltriol
  • Topitriol
  • Vectical
  • calcitriol

Structure identifiers

Canonical SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Isomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
PubChem CID
5280453

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record