Metabolite 5alpha-androstane-3alpha,17beta-diol

Name
5alpha-androstane-3alpha,17beta-diol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.463
Monoisotopic: 292.24023027
Chemical Formula
C19H32O2
InChI Key
CBMYJHIOYJEBSB-UYILJUQYSA-N
InChI
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18+,19+/m1/s1
IUPAC Name
(1S,7R,9aS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
SMILES
C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1CC[C@@H]2O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-6e21973b5afece47877a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-6183e653a184071476a0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.50746
predicted
DeepCCS 1.0 (2019)
[M+H]+175.86546
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.22314
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0193 mg/mLALOGPS
logP3.56ALOGPS
logP3.2Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)18.3Chemaxon
pKa (Strongest Basic)-0.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity84.63 m3·mol-1Chemaxon
Polarizability35.26 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon