Antibiotic DC 45A
基本情報
- CAS
81552-36-5- 標準SMILES
COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(OC1CC(O)C(O)(C(C)=O)C(C)O1)(O4)C31CO1)C(=O)C(O)CC2OC1CC(C)(O)C(OC(C)=O)C(C)O1- InChIKey
VVCYZYSLUSSELI-UHFFFAOYSA-N- 分子式
- C42H52O20
- 平均分子量
- 876.8 g/mol
- 単同位体質量
- 876.30519404
名称と識別子
- 優先名称
- Antibiotic DC 45A
- IUPAC
- [6-[17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
名称と別名
Antibiotic DC 45ADC-45-A[6-[17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetateVVCYZYSLUSSELI-UHFFFAOYSA-N6-((13a'-((5-acetyl-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2'-(dimethoxymethyl)-10',12'-dihydroxy-7'-methoxy-5'-methyl-11'-oxo-3a',8',9',10',11',13a'-hexahydro-2'H,4'H-spiro[oxirane-2,1'-[2,4]epoxyfuro[3,2-b]naphtho[2,3-h]chromen]-8'-yl)oxy)-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate
データベース識別子
- CAS
81552-36-5- PubChem CID
- 3067465
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 266 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 20
- 回転可能結合数
- 11
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,780
関連反応
1 件
化合物ノート
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