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Molecule
Calcipotriol
CAS: 112828-00-9 · C27H40O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112828-00-9
- Molecular Formula
- C27H40O3
- Molecular Mass
- 412.61 g/mol
Identifiers
CAS Registry Number
112828-00-9
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
LWQQLNNNIPYSNX-UROSTWAQSA-N
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
Names and Synonyms
- Calcipotriol Common Name
- 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- Synonym
- 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5Z,7E,22E,24S)- Synonym
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol Synonym
- MC 903 Synonym
- Calcipotriol Synonym
- Dovonex Synonym
- Daivonex Synonym
- Calcipotriene Synonym
- Calciptriol Synonym
- Psorcutan Synonym
- PRI 2201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.61 g/mol | CAS Common Chemistry |
| 412.6140000000003 g/mol | RDKit | |
| 412.614 g/mol | RDKit | |
| Canonical SMILES | OC(C=CC(C)C1CCC2C(=CC=C3C(=C)C(O)CC(O)C3)CCCC21C)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | Calcipotriol | 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 | 5.090600000000006 | RDKit |
| 5.0906 | RDKit | |
| Molar Refractivity | 121.76040000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7037 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 412.29774513999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 412.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H40O3.
