基本信息
- CAS
266997-32-4- 标准SMILES
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C- InChIKey
CIJLYOWWFYEYAN-GJQMHBBFSA-N- 分子式
- C44H68O18
- 平均分子量
- 885 g/mol
- 单同位素质量
- 884.44056532
概述
Schidigerasaponin B1 is a steroid saponin.
名称与标识
- 首选名称
- Schidigerasaponin B1
- IUPAC
- (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
名称与别名
Schidigerasaponin B1Schidigera saponin B1CHEMBL500600CHEBI:187813DTXSID401314828266997-32-4(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one12-Oxo-5beta-spirost-25(27)-en-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranoside
数据库标识
- CAS
266997-32-4- PubChem CID
- 10629514
- DTXSID
DTXSID401314828- ChEMBL
CHEMBL500600- ChEBI
CHEBI:187813- Nikkaji
- J1.275.080C
性质
结构计算性质
- XLogP
- -0.5
- 极性表面积
- 273 Ų
- 氢键供体
- 9
- 氢键受体
- 18
- 可旋转键
- 8
- 重原子
- 62
- 形式电荷
- 0
- 复杂度
- 1,650
相关反应
0 条
当前筛选下没有反应记录。
化合物笔记
加载中…