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Molecule
Maxacalcitol
CAS: 103909-75-7 · C26H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103909-75-7
- Molecular Formula
- C26H42O4
- Molecular Mass
- 418.62 g/mol
Identifiers
CAS Registry Number
103909-75-7
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
DTXXSJZBSTYZKE-ZDQKKZTESA-N
InChI
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
Names and Synonyms
- Maxacalcitol Common Name
- 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- Synonym
- 1,3-Cyclohexanediol, 4-methylene-5-[2-[octahydro-1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, [1S-[1α(R*),3aβ,4E(1S*,3R*,5Z),7aα]]- Synonym
- 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- Synonym
- (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol Synonym
- 22-Oxacalcitriol Synonym
- 22-Oxa-1α,25-dihydroxyvitamin D3 Synonym
- 22-Oxa-1,25-dihydroxyvitamin D3 Synonym
- MC 1275 Synonym
- 1α,25-Dihydroxy-22-oxavitamin D3 Synonym
- Maxacalcitol Synonym
- OCT Synonym
- Sch 209579 Synonym
- Prezios Synonym
- OCT (steroid) Synonym
- Oxarol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.62 g/mol | CAS Common Chemistry |
| 418.61800000000017 g/mol | RDKit | |
| 418.618 g/mol | RDKit | |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(OCCC(O)(C)C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DTXXSJZBSTYZKE-ZDQKKZTESA-N | CAS Common Chemistry |
| Melting Point | 122 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | Maxacalcitol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.92 Ų | RDKit |
| LogP | 4.693500000000006 | RDKit |
| 4.6935 | RDKit | |
| Molar Refractivity | 121.05440000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 418.30830982399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 418.62 g/mol. Edit any field — others recompute live.
