Ergost-7-ene-2,3,4-triol, 22,23-epoxy-, 2-acetate 4-(hydrogen sulfate), (2alpha,3beta,4alpha,5alpha,22S,23S)-
基本情報
- CAS
215113-11-4- 標準SMILES
CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@@H]5O[C@H]5[C@H](C)C(C)C)CC[C@H]4C3=CC[C@H]2[C@H](OS(=O)(=O)O)[C@H]1O- InChIKey
ASOGUOAJQUEKOO-IHBMOLCCSA-N- 分子式
- C30H48O8S
- 平均分子量
- 568.8 g/mol
- 単同位体質量
- 568.30698966
概要
Ergost-7-ene-2,3,4-triol, 22,23-epoxy-, 2-acetate 4-(hydrogen sulfate), (2alpha,3beta,4alpha,5alpha,22S,23S)- has been reported in Acanthodendrilla with data available.
名称と識別子
- 優先名称
- Ergost-7-ene-2,3,4-triol, 22,23-epoxy-, 2-acetate 4-(hydrogen sulfate), (2alpha,3beta,4alpha,5alpha,22S,23S)-
- IUPAC
- [(2R,3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
名称と別名
215113-11-4((2R,3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-((1S)-1-((2S,3S)-3-((2R)-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-2-yl) acetate[(2R,3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetateRefChem:137532Ergost-7-ene-2,3,4-triol, 22,23-epoxy-, 2-acetate 4-(hydrogen sulfate), (2alpha,3beta,4alpha,5alpha,22S,23S)-CHEMBL1208218DTXSID901118265(22S,23S)-3beta-Hydroxy-4alpha-(sulfooxy)-5alpha-22,23-epoxyergost-7-en-2alpha-yl acetateErgost-7-ene-2,3,4-triol, 22,23-epoxy-, 2-acetate 4-(hydrogen sulfate), (2I+/-,3I(2),4I+/-,5I+/-,22S,23S)-
データベース識別子
- CAS
215113-11-4- PubChem CID
- 20055702
- DTXSID
DTXSID901118265- ChEMBL
CHEMBL1208218
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 131 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 1,100
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