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Molecule
Paricalcitol
CAS: 131918-61-1 · C27H44O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131918-61-1
- Molecular Formula
- C27H44O3
- Molecular Mass
- 416.65 g/mol
Identifiers
CAS Registry Number
131918-61-1
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
InChI Key
BPKAHTKRCLCHEA-UBFJEZKGSA-N
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
Names and Synonyms
- Paricalcitol Common Name
- 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R,5Z)- Synonym
- 19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol, (1α,3β,7E,22E)- Synonym
- (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol Synonym
- Paricalcitol Synonym
- Zemplar Synonym
- 19-Nor-1,25-dihydroxyvitamin D2 Synonym
- 1α,25-Dihydroxy-19-nor-vitamin D2 Synonym
- 19-Nor-1α-25-dihydroxyvitamin D2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.65 g/mol | CAS Common Chemistry |
| 416.6460000000003 g/mol | RDKit | |
| 416.646 g/mol | RDKit | |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(O)(C)C)C)CC(O)C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N | CAS Common Chemistry |
| Name | Paricalcitol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 5.560600000000008 | RDKit |
| 5.5606 | RDKit | |
| Molar Refractivity | 123.96840000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 416.32904526799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 416.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O3.
