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Vitamin D3
CAS: 67-97-0 | C27H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-97-0
Molecular Formula:
C27H44O
Molecular Weight:
384.6480000000002 g/mol
Names and Synonyms:
Vitamin D3
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-
Cholecalciferol
9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol
Delsterol
Deparal
Oleovitamin D3
Ricketon
Trivitan
D3-Vigantol
Vitamin D3
9,10-Secocholesta-5,7,10(19)-trien-3β-ol
Vitinc Dan-Dee-3
Vigorsan
Colecalciferol
Calciol
Quintox
Vi-De3
Arachitol
Granuvit D3
Videkhol
FeraCol
Devaron
NSC 375571
Dry Vitamin D3 100CWS/AM
Lutavit D
Riken D3 Oil 20
Duphafral D3 1000
Ekostop D3
Calcirol
Oleovit D3
UVEDOSE
Riken D3 Oil 100
Decristol
Minisun
Vigantoletten
High-D 2X
Plivit D3
Aquadetrim
Vitamin D3 S 50t
Devikap
OsteVit D
Vigantol
Rovimix D3 500
CapsuDar D3 100E
Identifiers:
SMILES:
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChI:
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 384.6480000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 384.339216028 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 7.619000000000008 | RDKit |
| molecular_mass | 384.65 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-canonical-smile | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)C(=C)CC1 None | Legacy Database |
| cas-density | 0.939 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N None | Legacy Database |
| cas-melting-point | 84-85 °C None | Legacy Database |
| cas-name | Vitamin D3 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 121.1888000000001 | RDKit |
