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Calcifediol
CAS: 19356-17-3 | C27H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19356-17-3
Molecular Formula:
C27H44O2
Molecular Mass:
400.65 g/mol
Names and Synonyms:
Calcifediol
1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-
9,10-Secocholesta-5,7,10(19)-triene-3β,25-diol
9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3β,5Z,7E)-
(εR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol
25-Hydroxycholecalciferol
Cholecalciferol, 25-hydroxy-
25-Hydroxyvitamin D3
5,6-cis-25-Hydroxyvitamin D3
Calcifediol
25-Hydroxyvitamin D
Calcidiol
Ro 8-8892
Calderol
Hidroferol
U 32070E
25-HCC
Dedrogyl
Didrogyl
Rovimix Hy-D
Hy-D
25-Hydroxyl-vitamin D3
Rayaldee
Identifiers:
SMILES:
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChI:
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.65 g/mol | CAS Common Chemistry |
| 400.6470000000002 g/mol | RDKit | |
| 400.334130648 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcifediol | CAS Common Chemistry |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)C(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N | CAS Common Chemistry |
| Name | 25-Hydroxyvitamin D3 | CAS Common Chemistry |
| Calcifediol | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.733900000000008 | RDKit |
| Molar Refractivity | 122.6486000000001 | RDKit |
