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Eldecalcitol
CAS: 104121-92-8 | C30H50O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104121-92-8
Molecular Formula:
C30H50O5
Molecular Mass:
490.73 g/mol
Names and Synonyms:
Eldecalcitol
1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5Z)-
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 2-(3-hydroxypropoxy)-, (1α,2β,3β,5Z,7E)-
(1R,2R,3R,5Z)-2-(3-Hydroxypropoxy)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
ED 71
2β-(3-Hydroxypropoxy)-1α,25-dihydroxyvitamin D3
Eldecalcitol
Edirol
2-(3-Hydroxypropoxy)calcitriol
Identifiers:
SMILES:
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O
InChI:
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
Key Properties
Melting Point
126-128 °C
CAS Common Chemistry
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 | 490.73 g/mol | CAS Common Chemistry |
| 490.7250000000003 g/mol | RDKit | |
| 490.3658246999999 g/mol | RDKit | |
| Canonical SMILES | OCCCOC1C(O)C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FZEXGDDBXLBRTD-AYIMTCTASA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | Eldecalcitol | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 5.082200000000007 | RDKit |
| Molar Refractivity | 140.8642 | RDKit |
