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Molecule record

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-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
5281104

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene

Physical properties

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

Common names and synonyms

  • (1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
  • (7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1alpha,3beta,25-triol
  • 131918-61-1
  • 19-Nor-1,25-(OH)2D2
  • 19-Nor-1alpha,25-dihydroxyvitamin D2
  • 6702D36OG5
  • CHEBI:7931
  • Compound 49510
Show all 24 synonyms
  • DB00910
  • DTXCID7028566
  • DTXSID4048640
  • EX-A4434
  • H05BX02
  • NCGC00182706-01
  • PARICALCITOL [USP IMPURITY]
  • PARICALCITOL [VANDF]
  • Paracalcin
  • Paricalcitol
  • Paricalcitol [USAN]
  • RefChem:56862
  • UNII-6702D36OG5
  • Zemplar
  • Zemplar (TN)
  • paricalcitolum

Structure identifiers

Canonical SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
Isomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
InChIKey
BPKAHTKRCLCHEA-UBFJEZKGSA-N
PubChem CID
5281104

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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-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