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16-Dehydroprogesterone (PC000204)

Record Information
Version1.0
Creation date2015-10-09 22:29:12 UTC
Update date2017-01-19 02:36:16 UTC
FoodComEx IDPC000204
FoodDB RecordFDB022357
Chemical Information
Name16-Dehydroprogesterone
DescriptionPrometrium is a brand of micronized progesterone. It is used as a prescription drug in hormone replacement therapy. [HMDB]
CAS Number1096-38-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
16-Dehydroprogesteronehmdb
16,17-Didehydroprogesteronehmdb
3,20-Dioxopregna-4,16-dienehmdb
4,16-Pregnadiene-3,20-dionehmdb
D16-Progesteronehmdb
D4,16-Pregnadiene-3,20-dionehmdb
delta.16-Progesteronehmdb
Delta(4,16)-Pregnadiene-3,20-dioneChEBI
delta4,16-Pregnadiene-3,20-dionehmdb
Pregna-4,16-diene-3,20-dionehmdb
δ(4,16)-pregnadiene-3,20-dioneGenerator
Chemical FormulaC21H28O2
IUPAC name(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one
InChI IdentifierInChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
InChI KeyVRRHHTISESGZFN-RKFFNLMFSA-N
Isomeric SMILES[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Average Molecular Weight312.4458
Monoisotopic Molecular Weight312.20893014
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct Parent20-oxosteroids
Alternative Parents
Substituents
  • 20-oxosteroid
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-oxosteroid
  • Cyclohexenone
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 500 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci N719
MetaSci HMDB0000995
Toronto Research Chemicals D230430
Toronto Research Chemicals HMDB0000995