Cas no 111594-84-4 (19-Norpregn-4-ene-3,20-dione,11,18,21-trihydroxy-, (11b)- (9CI))
111594-84-4 structure
Product Name:19-Norpregn-4-ene-3,20-dione,11,18,21-trihydroxy-, (11b)- (9CI)
CAS No:111594-84-4
MF:C20H28O5
MW:348.433326721191
CID:213748
PubChem ID:130685
Update Time:2025-04-19
19-Norpregn-4-ene-3,20-dione,11,18,21-trihydroxy-, (11b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 19-Norpregn-4-ene-3,20-dione,11,18,21-trihydroxy-, (11b)- (9CI)
- (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
- 18-hydroxy-19-norcorticosterone
- (11beta,17beta)-11,18-dihydroxy-17-(hydroxyacetyl)estr-4-en-3-one
- 18-OH-19-NC
- 19-Norpregn-4-ene-3,20-dione, 11,18,21-trihydroxy-, (11beta)-
- 111594-84-4
- DTXSID40912234
- 11,18,21-Trihydroxy-19-norpregn-4-ene-3,20-dione
-
- Inchi： 1S/C20H28O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,13-17,19,21-22,24H,1-6,8-10H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1
- InChI Key： AXKAXPIBUXKNOZ-CRGXURCLSA-N
- SMILES： O[C@H]1C[C@]2(CO)[C@@H](C(CO)=O)CC[C@H]2[C@@H]2CCC3=CC(CC[C@@H]3[C@H]21)=O
Computed Properties
- Exact Mass: 348.19374
- Monoisotopic Mass: 348.194
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 25
- Rotatable Bond Count: 3
- Complexity: 611
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.2
- Topological Polar Surface Area: 94.8?2
Experimental Properties
- Density: 1.31
- Boiling Point: 585°C at 760 mmHg
- Flash Point: 321.7°C
- Refractive Index: 1.6
- PSA: 94.83
19-Norpregn-4-ene-3,20-dione,11,18,21-trihydroxy-, (11b)- (9CI) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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