Asterone
Basic information
- CAS
37717-02-5- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C- InChIKey
KFNFTGFTYYZZRD-VYXAABIESA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Overview
3,6-Dihydroxypregn-9(11)-en-20-one has been reported in Asterias rubens, Luidia maculata, and other organisms with data available.
Names & identifiers
- Preferred name
- Asterone
- IUPAC
- 1-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- English name
- asterone
- Molecular formula
- C21H32O3
- Molecular weight
- 332.48
Names & synonyms
Asterone37717-02-51-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone1-((3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanoneRefChem:9164195 alpha-pregn-9(11)-ene-3 beta,6 alpha-diol-20-one3beta,6alpha-dihydroxy-5alpha-pregn-9(11)-en-20-oneAsterosapogenin ISCHEMBL30682710DTXSID40958753KFNFTGFTYYZZRD-VYXAABIESA-NLMST02030208
Show more names
20-Oxo-5α-pregna-9(11)-ene-3β,6α-diol3β,6α-Dihydroxy-5α-pregn-9(11)-en-20-onePregn-9(11)-en-20-one, 3,6-dihydroxy-, (3β,5α,6α)-1-((3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-diMethyl-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
Pregn-9(11)-en-20-one, 3,6-dihydroxy-, (3.beta.,5.alpha.,6.alpha.)-3,6-Dihydroxypregn-9(11)-en-20-one5alpha-Pregn-9(11)-ene-3beta,6alpha-diol-20-one5.alpha.-Pregn-9(11)-ene-3.beta.,6.alpha.-diol-20-one3,6-Dihydroxypregn-9(11)-en-20-one-, (3.beta.,5.alpha.,6.alpha.)-
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 582
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Physicochemical properties
- Boiling point
- 481.2 · 481.2±45.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 14 · 14+-.0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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