Metabolite 17α-deacetylsegesterone acetate

Name
17α-deacetylsegesterone acetate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 286.415
Monoisotopic: 286.193280077
Chemical Formula
C19H26O2
InChI Key
JUPYRFBSFMJVKO-OXKKCRRXSA-N
InChI
InChI=1S/C19H26O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h10,14-18,21H,1,3-9H2,2H3/t14-,15+,16+,17-,18+,19-/m0/s1
IUPAC Name
(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-11a-methyl-2-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC(=C)[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-685473268f4a987982c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-1a3bbf5fd4eb6279486c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f623996bea99a7022ca3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-0920000000-7f7dba142781dd10fcee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0699-0590000000-1316203530ca8550b0a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0900-0900000000-7959b6bbb5405b61029f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.47977
predicted
DeepCCS 1.0 (2019)
[M+H]+177.48695
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.54268
predicted
DeepCCS 1.0 (2019)
ChEMBL
CHEMBL2107778
Predicted Properties
PropertyValueSource
Water Solubility0.0567 mg/mLALOGPS
logP2.17ALOGPS
logP3.16Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.25Chemaxon
pKa (Strongest Basic)-0.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity84.13 m3·mol-1Chemaxon
Polarizability33.64 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon