Metabolite beta-ergocalciferol
- Name
- beta-ergocalciferol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 396.659
Monoisotopic: 396.339216037 - Chemical Formula
- C28H44O
- InChI Key
- MECHNRXZTMCUDQ-PNXBIAHGSA-N
- 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
- IUPAC Name
- (1R,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
- SMILES
- [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C
- Reactions
- Ergocalciferol beta-ergocalciferol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.8858 predictedDeepCCS 1.0 (2019) [M+H]+ 207.14137 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.05388 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 5022914
- Predicted Properties
Property Value Source Water Solubility 0.000433 mg/mL ALOGPS logP 7.59 ALOGPS logP 7.05 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 18.38 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 128.89 m3·mol-1 Chemaxon Polarizability 50.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon