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25-Hydroxyvitamin D
CAS: 21343-40-8 | C28H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21343-40-8
Molecular Formula:
C28H44O2
Molecular Mass:
412.66 g/mol
Names and Synonyms:
25-Hydroxyvitamin D
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-
9,10-Secoergosta-5,7,10(19),22-tetraene-3β,25-diol
9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3β,5Z,7E,22E)-
(1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexanol
25-Hydroxyergocalciferol
25-Hydroxyvitamin D2
25-Hydroxycalciferol
25-Hydroxyvitamin D
Ercalcidiol
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)O)CC[C@@H]12
InChI:
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/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 | 412.66 g/mol | CAS Common Chemistry |
| 412.65800000000013 g/mol | RDKit | |
| 412.334130648 g/mol | RDKit | |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(O)(C)C)C)C(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJKIIUAXZGLUND-ICCVIKJNSA-N | CAS Common Chemistry |
| Name | 25-Hydroxyvitamin D | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.7559000000000085 | RDKit |
| Molar Refractivity | 127.10160000000008 | RDKit |
