Cas no 4712-25-8 ((17beta)-17-hydroxy-1,17-dimethylestr-5(10)-en-3-one)
4712-25-8 structure
Product Name:(17beta)-17-hydroxy-1,17-dimethylestr-5(10)-en-3-one
CAS No:4712-25-8
MF:C20H30O2
MW:302.451006412506
CID:2626607
PubChem ID:253933
Update Time:2025-04-21
(17beta)-17-hydroxy-1,17-dimethylestr-5(10)-en-3-one Chemical and Physical Properties
Names and Identifiers
-
- (17beta)-17-hydroxy-1,17-dimethylestr-5(10)-en-3-one
- 17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one
- CHEBI:79590
- (8R,9S,13S,14S,17S)-17-hydroxy-1,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
- 4712-25-8
- 17-Hydroxy-1,17-dimethylestr-5(10)-en-3-one
- NSC77470
- DTXSID60963748
- Q27148707
- NSC-77470
-
- Inchi： 1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16(18(12)13)6-8-19(2)17(15)7-9-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t12?,15-,16+,17+,19+,20+/m1/s1
- InChI Key： LNILKVZKBQKVRH-HCHYHSJESA-N
- SMILES： O[C@@]1(C)CC[C@H]2[C@@H]3CCC4CC(CC(C)C=4[C@H]3CC[C@@]21C)=O
Computed Properties
- Exact Mass: 302.2247
- Monoisotopic Mass: 302.225
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 22
- Rotatable Bond Count: 0
- Complexity: 548
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- Density: 1.1
- Boiling Point: 435.3°C at 760 mmHg
- Flash Point: 185.7°C
- Refractive Index: 1.554
- PSA: 37.3
- LogP: 4.26930
(17beta)-17-hydroxy-1,17-dimethylestr-5(10)-en-3-one Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Kevin M. Koo,Abu Ali Ibn Sina,Laura G. Carrascosa,Muhammad J. A. Shiddiky Analyst, 2014,139, 6178-6184
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