基本情報
- CAS
131889-89-9- 標準SMILES
COC1CC(OC2CCC3(C)C(=CCC4(O)C3C(O)C(O)C3(C)CC(O)(C(C)=O)CC34O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1- InChIKey
DPMVYTYRMGJDQQ-UHFFFAOYSA-N- 分子式
- C42H68O17
- 平均分子量
- 845 g/mol
- 単同位体質量
- 844.4456507
概要
Esculentin steroid is a steroid.
名称と識別子
- 優先名称
- Esculentin Steroid
- IUPAC
- 1-[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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-yl]ethanone
- 英語名
- esculentin
- 分子式
- C42H68O17
- 分子量
- 844.98
名称と別名
Esculentin SteroidEsculentin131889-89-91-[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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-yl]ethanone1-(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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta(a)phenanthren-16-yl)ethanoneRefChem:137845SCHEMBL29350813DTXSID50927379CHEBI:23407216-acetyl-8,11,12,14,16-pentahydroxyandrost-5-en-3-yl 6-deoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosidePregn-5-en-20-one, 3-((O-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl)oxy)-8,11,12,14,17-pentahydroxy-, (3beta,11alpha,12beta,14beta,17alpha)-Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl)oxy]-8,11,12,14,17-pentahydroxy-, (3β,11α,12β,14β,17α)-
物性
構造計算による物性
- XLogP
- -1.1
- 極性表面積
- 242 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 17
- 回転可能結合数
- 10
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,570
物理化学的性質
- 沸点
- 902.3 · 902.3±65.0 °C(Predicted)
- 比重(密度)
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.02 · 12.02±0.70(Predicted)
関連反応
0 件
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化合物ノート
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