Cas no 6961-53-1 (Estr-9-en-17-one,3-(acetyloxy)-6-chloro-5-methyl-, (3b,5b,6b)- (9CI))
6961-53-1 structure
Product Name:Estr-9-en-17-one,3-(acetyloxy)-6-chloro-5-methyl-, (3b,5b,6b)- (9CI)
CAS No:6961-53-1
MF:C21H29ClO3
MW:364.906165838242
CID:510139
PubChem ID:247856
Update Time:2025-04-19
Estr-9-en-17-one,3-(acetyloxy)-6-chloro-5-methyl-, (3b,5b,6b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Estr-9-en-17-one,3-(acetyloxy)-6-chloro-5-methyl-, (3b,5b,6b)- (9CI)
- [(3S,5R,6R,8S,13S,14S)-6-chloro-5,13-dimethyl-17-oxo-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
- NSC63297
- NSC-63297
- Q27148560
- 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
- DTXSID80989703
- 6-Chloro-5-methyl-17-oxoestr-9-en-3-yl acetate
- CHEBI:79481
- 6961-53-1
-
- Inchi： 1S/C21H29ClO3/c1-12(23)25-13-4-5-16-14-8-9-20(2)17(6-7-19(20)24)15(14)10-18(22)21(16,3)11-13/h13,15,17-18H,4-11H2,1-3H3/t13-,15+,17-,18+,20-,21+/m0/s1
- InChI Key： CLXNUVCBDCPVIW-DROYVCBLSA-N
- SMILES： Cl[C@@H]1C[C@@H]2C(CC[C@]3(C)C(CC[C@@H]23)=O)=C2CC[C@@H](C[C@]21C)OC(C)=O
Computed Properties
- Exact Mass: 364.1805225g/mol
- Monoisotopic Mass: 364.1805225g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 25
- Rotatable Bond Count: 2
- Complexity: 654
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.2
- Topological Polar Surface Area: 43.4?2
Estr-9-en-17-one,3-(acetyloxy)-6-chloro-5-methyl-, (3b,5b,6b)- (9CI) Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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