基本情報
- CAS
115655-78-2- 標準SMILES
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC(C)C2OC2OC(C)C(OC3OC(C)C(OC(=O)C(C)C)C(O)C3O)C(OC(=O)C(C)C)C2O)OC2C(C)OC(O1)C(O)C2O- InChIKey
VTFUTZVTYIBPGV-UHFFFAOYSA-N- 分子式
- C48H82O20
- 平均分子量
- 979.2 g/mol
- 単同位体質量
- 978.539945
概要
from Merremia mammosa, an Indonesian folk medicine
名称と識別子
- 優先名称
- Merremoside D
- IUPAC
- [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
- 英語名
- merremoside D
- 分子式
- C48H82O20
- 分子量
- 979.16
名称と別名
Merremoside DMerremoside-D115655-78-2RefChem:156640[4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoateHexadecanoic acid, 11-((O-6-deoxy-4-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-3-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl))Hexadecanoic acid, 11-[[O-6-deoxy-4-O-(2-methyl-1-oxopropyl)-α-L-mannopyranosyl-(1→4)-O-6-deoxy-3-O-(2-methyl-1-oxopropyl)-α-L-mannopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl]oxy]-, intramol. 1,3''-ester, (11S)-
データベース識別子
- CAS
115655-78-2- PubChem CID
- 195155
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 274 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 20
- 回転可能結合数
- 14
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,550
物理化学的性質
- 沸点
- 1004.7 · 1004.7±65.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.19 · 12.19±0.70(Predicted)
関連反応
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