57781-14-3
2-BROMO-6BETA,9-DIFLUORO-11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)
Name
2-BROMO-6BETA,9-DIFLUORO-11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)
Formula
C25 H29 Br F2 O7
MolWeight
559.397
1Identification
【Name】
2-BROMO-6BETA,9-DIFLUORO-11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)
【CAS】
【MDL】
MFCD00866011
【English Synonyms】
【Formula】
C25 H29 Br F2 O7
【MolWeight】
559.397
【Inchi】
InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
【InChIKey】
InChIKey=YCISZOVUHXIOFY-HKXOFBAYSA-N
【SMILES】
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@H](C4=CC(=O)C(=C[C@@]43C)Br)F)F)O)C)OC(=O)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-BROMO-6BETA,9-DIFLUORO-11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE).cml
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