beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl, 3-acetate
基本情報
- CAS
1208163-64-7- 標準SMILES
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H]1O- InChIKey
RQEFTCPCSKWKPF-SQLYFSCNSA-N- 分子式
- C39H60O11
- 平均分子量
- 704.9 g/mol
- 単同位体質量
- 704.41356273
概要
beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl, 3-acetate has been reported in Actaea europaea, Actaea elata, and Actaea cimicifuga with data available.
名称と識別子
- 優先名称
- beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl, 3-acetate
- IUPAC
- [(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
名称と別名
1208163-64-7((2S,3R,4S,5R)-2-(((1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo(19.2.1.01,18.03,17.04,14.07,12.012,14)tetracosan-9-yl)oxy)-3,5-dihydroxyoxan-4-yl) acetate[(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetateRefChem:119344beta-D-Xylopyranoside, (3beta,15alpha,16alpha,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl, 3-acetateCHEMBL3337553DTXSID601104718I(2)-D-Xylopyranoside, (3I(2),15I+/-,16I+/-,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl, 3-acetate
データベース識別子
- CAS
1208163-64-7- PubChem CID
- 46184085
- DTXSID
DTXSID601104718- ChEMBL
CHEMBL3337553
物性
構造計算による物性
- XLogP
- 4.8
- 極性表面積
- 150 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 11
- 回転可能結合数
- 7
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,430
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