基本情報
- CAS
16463-85-7- 標準SMILES
CC1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1- InChIKey
QCYWBAOQPAOALZ-ZPHQKVKWSA-N- 分子式
- C29H35FO6
- 平均分子量
- 498.6 g/mol
- 単同位体質量
- 498.24176699
名称と識別子
- 優先名称
- 9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregn-4-ene-3,20-dione, cyclic 16,17-acetal with acetophenone
- IUPAC
- (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
名称と別名
07X7RZ9KD7UNII-07X7RZ9KD716463-85-731790-64-49-Fluoro-11beta,16alpha,17,21-tetrahydroxypregn-4-ene-3,20-dione, cyclic 16,17-acetal with acetophenonePregn-4-ene-3,20-dione, 9-fluoro-11,21-dihydroxy-16,17-((1-phenylethylidene)bis(oxy))-, (11beta,16alpha)-DTXSID409537239alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregn-4-ene-3,20-dione, cyclic 16,17-acetal with acetophenone, 21-acetatePregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-16,17-((1-phenylethylidene)bis(oxy))-, (11beta,16alpha)-(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one4b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one9-FLUORO-11.BETA.,16.ALPHA.,17,21-TETRAHYDROXYPREGN-4-ENE-3,20-DIONE, CYCLIC 16,17-ACETAL WITH ACETOPHENONE
名称をさらに表示
PREGN-4-ENE-3,20-DIONE, 9-FLUORO-11,21-DIHYDROXY-16,17-((1-PHENYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-Pregn-4-ene-3,20-dione, 9-fluoro-11beta,16alpha,17,21-tetrahydroxy-, 21-acetate, 16,17-acetal with acetophenone
データベース識別子
- CAS
16463-85-7、31790-64-4- PubChem CID
- 35934
- DTXSID
DTXSID40953723- UNII
- 07X7RZ9KD7
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 93.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 3
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,010
関連反応
0 件
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化合物ノート
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