Reserpine phosphate
基本情報
- CAS
1263-94-1- 標準SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC.O=P(O)(O)O- InChIKey
DDFUAKBZKZESMV-BQTSRIDJSA-N- 分子式
- C33H43N2O13P
- 平均分子量
- 706.7 g/mol
- 単同位体質量
- 706.25027643
名称と識別子
- 優先名称
- Reserpine phosphate
- IUPAC
- methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;phosphoric acid
名称と別名
Reserpine phosphate1263-94-1N17XZO8L8GUNII-N17XZO8L8G3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), phosphate3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLIC ACID, 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-METHYL ESTER 3,4,5-TRIMETHOXYBENZOATE (ESTER), PHOSPHATEYOHIMBAN-16-CARBOXYLIC ACID, 11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-, PHOSPHATEYohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, phosphateYOHIMBAN-16-CARBOXYLIC ACID, 11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3BETA,16BETA,17ALPHA,18BETA,20ALPHA)-, PHOSPHATERefChem:2028553BETA,20ALPHA-YOHIMBAN-16BETA-CARBOXYLIC ACID, 18BETA-HYDROXY-11,17ALPHA-DIMETHOXY-METHYL ESTER 3,4,5-TRIMETHOXYBENZOATE (ESTER), PHOSPHATESCHEMBL9782075
名称をさらに表示
DTXSID80925500Phosphoric acid--methyl 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate (1/1)Phosphoric acid--methyl 11,17alpha-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate (1/1)
データベース識別子
- CAS
1263-94-1- PubChem CID
- 121434
- DTXSID
DTXSID80925500- UNII
- N17XZO8L8G
物性
構造計算による物性
- 極性表面積
- 196 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 14
- 回転可能結合数
- 10
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,050
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