基本情報
- CAS
4939-89-3- 標準SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
YYCFEJVBMMGRLX-UHFFFAOYSA-N- 分子式
- C55H90O25
- 平均分子量
- 1,151.3 g/mol
- 単同位体質量
- 1,150.57711835
概要
NSC697275 has been reported in Tribulus terrestris with data available.
名称と識別子
- 優先名称
- 2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- 2-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
名称と別名
NSC6972754939-89-379974-46-2Neuro_000491DTXSID40333268EDA97446C55H90O252-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxytetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-16-yl)oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol2-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxytetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-2-(5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl)oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triolSpirostan-3-yl 2-O-(6-deoxyhexopyranosyl)-4-O-(2,3-di-O-pentopyranosylhexopyranosyl)hexopyranosideSpirostan-3-yl 6-deoxyhexopyranosyl-(1->2)-[pentopyranosyl-(1->2)-[pentopyranosyl-(1->3)]hexopyranosyl-(1->4)]hexopyranoside
データベース識別子
- CAS
4939-89-3、79974-46-2- PubChem CID
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 374 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 25
- 回転可能結合数
- 12
- 重原子数
- 80
- 形式電荷
- 0
- 複雑度
- 2,090
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (50%)
関連反応
0 件
現在のフィルター条件では反応記録がありません。
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