Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(3-sulfobenzoyl)oxy]-, monosodium salt, (11β,16β)-
CAS Registry Number®
94135-40-7
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CAS Name
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(3-sulfobenzoyl)oxy]-, monosodium salt, (11β,16β)-Molecular Formula
C29H33FO9S.NaCite this Page
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(3-sulfobenzoyl)oxy]-, monosodium salt, (11β,16β)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=94135-40-7 (retrieved ) (CAS RN: 94135-40-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/t16-,21-,22-,23-,26-,27-,28-,29-;/m0./s1
InChIKey
InChIKey=QPTXTASNUUATEQ-ISTQVZLFSA-N
SMILES
C[C@@]12[C@]([C@]3([C@@](F)([C@]4(C)C(CC3)=CC(=O)C=C4)[C@@H](O)C1)[H])(C[C@H](C)[C@@]2(C(COC(=O)C5=CC(S(=O)(=O)O)=CC=C5)=O)O)[H].[Na]
Canonical SMILES
[Na].O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C5=CC=CC(=C5)S(=O)(=O)O)C4(C)CC(O)C32F)C
Other Names for this Substance
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-[(3-sulfobenzoyl)oxy]-, monosodium salt, (11β,16β)-
