Lanosta-9(11),25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2)-beta-D-xylopyranosyl)oxy)-16-oxy-, gamma-lactone, (3beta)-
基本情報
- CAS
85344-35-0- 標準SMILES
C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4C(OC6OC(C)C(OC7OCC(O)C(OC8OC(CO)C(O)C(OC)C8O)C7O)C(O)C6O)OCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C4O)C5(C)C)C2(C)CC(=O)C13- InChIKey
ZFOUAAXBXISYFU-UHFFFAOYSA-N- 分子式
- C66H104O31
- 平均分子量
- 1,393.5 g/mol
- 単同位体質量
- 1,392.6561565
名称と識別子
- 優先名称
- Lanosta-9(11),25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2)-beta-D-xylopyranosyl)oxy)-16-oxy-, gamma-lactone, (3beta)-
- IUPAC
- 16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
名称と別名
SCHEMBL29419539Lanosta-9(11),25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2)-beta-D-xylopyranosyl)oxy)-16-oxy-, gamma-lactone, (3beta)-
データベース識別子
- CAS
85344-35-0- PubChem CID
- 119551
物性
構造計算による物性
- XLogP
- -2.1
- 極性表面積
- 456 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 31
- 回転可能結合数
- 21
- 重原子数
- 97
- 形式電荷
- 0
- 複雑度
- 2,780
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