Metabolite 19-Norandrosterone

Name
19-Norandrosterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
5W4XKU708V
CAS number
Not Available
Weight
Average: 276.42
Monoisotopic: 276.208930142
Chemical Formula
C18H28O2
InChI Key
UOUIARGWRPHDBX-CQZDKXCPSA-N
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1
IUPAC Name
(3aS,3bR,5aS,7R,9aS,9bR,11aS)-7-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-d45fcb08be5451dde501
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3980000000-1f20158f09fa753fd30f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-79e9b1897920d028e4fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-0d7c9988ac0ae9776a3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-1900000000-24a0ce04a02c0595ecae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0090000000-79eb9b5443a9d14f1f49
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.1462871
predicted
DarkChem Lite v0.1.0
[M-H]-168.84483
predicted
DeepCCS 1.0 (2019)
[M+H]+176.3062871
predicted
DarkChem Lite v0.1.0
[M+H]+171.24039
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.6512871
predicted
DarkChem Lite v0.1.0
[M+Na]+177.076
predicted
DeepCCS 1.0 (2019)
ChemSpider
7827676
ChEBI
36412
ChEMBL
CHEMBL3638321
ZINC
ZINC000006067695
Wikipedia
19-Norandrosterone
Predicted Properties
PropertyValueSource
Water Solubility0.0112 mg/mLALOGPS
logP3.34ALOGPS
logP3.47Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18.31Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity79.33 m3·mol-1Chemaxon
Polarizability32.94 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon