基本情報
- CAS
96829-53-7- 標準SMILES
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=C(C)C(C)C)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O- InChIKey
YUDOHRCAEPBFBO-UHFFFAOYSA-N- 分子式
- C56H90O19
- 平均分子量
- 1,067.3 g/mol
- 単同位体質量
- 1,066.60763064
名称と識別子
- 優先名称
- 3-{[2,6-Dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl 3,4-dimethylpent-2-enoate
- IUPAC
- [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
名称と別名
DTXSID601317428TGA00154WGA42282WGA42285Otophylloside B 4'''-o-?-D-cymaropyranosideOtophylloside B 4'''-o-?-L-cymaropyranosideOtophylloside B 4'''-o-?-D-oleandropyranoside3-{[2,6-Dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl 3,4-dimethylpent-2-enoate
データベース識別子
- CAS
96829-53-7- PubChem CID
- 496284
- DTXSID
DTXSID601317428
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 235 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 19
- 回転可能結合数
- 17
- 重原子数
- 75
- 形式電荷
- 0
- 複雑度
- 2,070
関連反応
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