基本情報
- CAS
139953-36-9- 標準SMILES
COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)/C=C/c3ccccc3)C3(C)C(O)(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1- InChIKey
PHHVCGYLKLDQTE-FOCLMDBBSA-N- 分子式
- C51H78O17
- 平均分子量
- 963.2 g/mol
- 単同位体質量
- 962.52390102
概要
structure given in first source
名称と識別子
- 優先名称
- Marsdekoiside A
- IUPAC
- [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-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
- 英語名
- marsdekoiside A
- 分子式
- C51H78O17
- 分子量
- 963.15
名称と別名
Marsdekoiside A139953-36-912-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranosidePregnane-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-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-RefChem:155920(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-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoatePregnane-8,12,14,17,20-pentol, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 12-[(2E)-3-phenyl-2-propenoate], (3β,5α,12β,14β,17α,20S)- (9CI)
データベース識別子
- CAS
139953-36-9
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 231 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 17
- 回転可能結合数
- 14
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,750
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