Cas no 31729-41-6 (Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,17,21-trihydroxy-16α-methyl-, cyclic 17,21-(hydrogen orthovalerate) (8CI))
31729-41-6 structure
Product Name:Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,17,21-trihydroxy-16α-methyl-, cyclic 17,21-(hydrogen orthovalerate) (8CI)
CAS No:31729-41-6
MF:C27H37FO6
MW:476.57749247551
CID:313302
Update Time:2023-11-19
Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,17,21-trihydroxy-16α-methyl-, cyclic 17,21-(hydrogen orthovalerate) (8CI) Chemical and Physical Properties
Names and Identifiers
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- Pregna-1,4-diene-3,20-dione,6a-fluoro-11b,17,21-trihydroxy-16a-methyl-, cyclic 17,21-(hydrogenorthovalerate) (8CI)
- E39Q70LW8C
- Q27896844
- CID 122173869
- Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,17,21-trihydroxy-16α-methyl-, cyclic 17,21-(hydrogen orthovalerate) (8CI)
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- Inchi： 1S/C27H37FO6/c1-5-6-8-26(32)33-14-22(31)27(34-26)15(2)10-18-17-12-20(28)19-11-16(29)7-9-24(19,3)23(17)21(30)13-25(18,27)4/h7,9,11,15,17-18,20-21,23,30,32H,5-6,8,10,12-14H2,1-4H3/t15-,17+,18+,20+,21+,23-,24+,25+,26?,27+/m1/s1
- InChI Key： XGHSVAAILZTBNH-ZXOAWTLQSA-N
- SMILES： F[C@@H]1C2=CC(C=C[C@]2(C)[C@H]2[C@H](C[C@]3(C)[C@@]4(C(COC(CCCC)(O)O4)=O)[C@H](C)C[C@H]3[C@@H]2C1)O)=O
Computed Properties
- Exact Mass: 476.257417
- Monoisotopic Mass: 476.257417
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 34
- Rotatable Bond Count: 3
- Complexity: 961
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 5
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 93.1
Experimental Properties
- Density: 1.27
- Boiling Point: 630.1°C at 760 mmHg
- Flash Point: 334.9°C
- Refractive Index: 1.573
- pka: 10.36±0.70(Predicted)
Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,17,21-trihydroxy-16α-methyl-, cyclic 17,21-(hydrogen orthovalerate) (8CI) Related Literature
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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