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(+)-Vitamin D2
CAS: 50-14-6 | C28H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-14-6
Molecular Formula:
C28H44O
Molecular Weight:
396.6590000000001 g/mol
Names and Synonyms:
(+)-Vitamin D2
Common Name
Ercalciol
Synonym
NSC 62792
Synonym
Vio D
Synonym
Uvesterol D
Synonym
Mina D2
Synonym
Oleovitamin D
Synonym
Sterogyl
Synonym
De-Rat Concentrate
Synonym
Osteil
Synonym
D-Tracetten
Synonym
(+)-Vitamin D2
Synonym
Rodine C
Synonym
Buco-D
Synonym
9,10-Secoergosta-5,7,10(19),22-tetraen-3β-ol
Synonym
Vitamin D2
Synonym
Vitavel-D
Synonym
Viosterol
Synonym
Shock-ferol
Synonym
Radsterin
Synonym
Radiostol
Synonym
Metadee
Synonym
Ostelin
Synonym
Oleovitamin D2
Synonym
Mykostin
Synonym
Mulsiferol
Synonym
Infron
Synonym
Hi-Deratol
Synonym
Geltabs
Synonym
Fortodyl
Synonym
Ertron
Synonym
Ergorone
Synonym
Drisdol
Synonym
Doral
Synonym
Divit urto
Synonym
Diactol
Synonym
Detalup
Synonym
Deltalin
Synonym
Deratol
Synonym
Dee-Ronal
Synonym
Dee-Ron
Synonym
Dee-Osterol
Synonym
Decaps
Synonym
Davitin
Synonym
Davitamon D
Synonym
Crystallina
Synonym
Condol
Synonym
Condocaps
Synonym
Calciferol
Synonym
D-Arthin
Synonym
(1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexanol
Synonym
Cyclohexanol, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-
Synonym
9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7E,22E)-
Synonym
Ergocalciferol
Synonym
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-
Synonym
Identifiers:
SMILES:
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChI:
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 396.66 g/mol | Legacy Database |
| cas-canonical-smile | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N None | Legacy Database |
| cas-melting-point | 115-118 °C None | Legacy Database |
| cas-name | (+)-Vitamin D2 None | Legacy Database |
| LogP | 7.641000000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 396.6590000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 396.339216028 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 125.64180000000007 | RDKit |