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Molecule
25-Hydroxyvitamin D
CAS: 21343-40-8 · C28H44O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21343-40-8
- Molecular Formula
- C28H44O2
- Molecular Mass
- 412.66 g/mol
Identifiers
CAS Registry Number
21343-40-8
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 Key
KJKIIUAXZGLUND-ICCVIKJNSA-N
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
Names and Synonyms
- 25-Hydroxyvitamin D Synonym
- 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)- Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraene-3β,25-diol Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3β,5Z,7E,22E)- Synonym
- (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 Synonym
- 25-Hydroxyergocalciferol Synonym
- 25-Hydroxyvitamin D2 Synonym
- 25-Hydroxycalciferol Synonym
- 25-Hydroxyvitamin D Synonym
- Ercalcidiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.66 g/mol | CAS Common Chemistry |
| 412.65800000000013 g/mol | RDKit | |
| 412.658 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 |
| 6.7559 | RDKit | |
| Molar Refractivity | 127.10160000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 412.334130648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 412.66 g/mol. Edit any field — others recompute live.
