Metabolite Calcitrol

Name
Calcitrol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 428.657
Monoisotopic: 428.329045277
Chemical Formula
C28H44O3
InChI Key
ZGLHBRQAEXKACO-ZUDASBLMSA-N
InChI
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26?,28-/m1/s1
IUPAC Name
(1R,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
SMILES
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CC(O)C1=C)[C@H](C)\C=C\[C@H](C)C(C)(C)O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0195200000-1f2b25a6d9b6f583a666
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0100900000-e07491574f04f1f9afba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zi0-1109400000-9cb203fd04a496957e83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2195000000-42db99ad7114ae209de4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc0-2509100000-68c26d6f28f4c9b6a3cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02n9-5892000000-af34c9ccfebc4c4184c9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.46814
predicted
DeepCCS 1.0 (2019)
[M+H]+217.60774
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.52025
predicted
DeepCCS 1.0 (2019)
ChemSpider
4942376
Wikipedia
Calcitriol
Predicted Properties
PropertyValueSource
Water Solubility0.00703 mg/mLALOGPS
logP5.45ALOGPS
logP4.35Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.39Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity132.12 m3·mol-1Chemaxon
Polarizability52.26 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon