基本情報
- CAS
139502-16-2- 標準SMILES
COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(C)=O)C3(C)C(O)(C(C)OC(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1- InChIKey
QWXNVJDFMDISDX-UHFFFAOYSA-N- 分子式
- C46H76O18
- 平均分子量
- 917.1 g/mol
- 単同位体質量
- 916.50316557
概要
See also: Marsdekoiside C (annotation moved to).
名称と識別子
- 優先名称
- Marsdekoiside C
- IUPAC
- [17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
- 英語名
- marsdekoiside C
- 分子式
- C46H76O18
- 分子量
- 917.08484
名称と別名
Marsdekoiside C139502-16-2[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetateDTXSID0093049412,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside3-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetatePregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-
データベース識別子
- CAS
139502-16-2- PubChem CID
- 197409
- DTXSID
DTXSID00930494
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 237 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 18
- 回転可能結合数
- 14
- 重原子数
- 64
- 形式電荷
- 0
- 複雑度
- 1,650
関連反応
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