ミカラミドB
Mycalamide B
基本情報
- CAS
124512-46-5- 標準SMILES
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C- InChIKey
AAABMNXUOFPYQK-GRMLSQNXSA-N- 分子式
- C25H43NO10
- 平均分子量
- 517.6 g/mol
- 単同位体質量
- 517.28869657
概要
Mycalamide B has been reported in Mycale with data available.
名称と識別子
- 優先名称
- Mycalamide B
- IUPAC
- (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
- 現地名
- ミカラミドB
- 英語名
- D-glycero-L-gulo-Nonitol,4,8-anhydro-3,5-dideoxy-9-C-[[(2S)-hydroxy[(2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl]acetyl]amino]-5,5-dimethyl-2,6-di-O-methyl-7,9-O-methylene-,(9S)-
- 分子式
- C25H43NO10
- 分子量
- 517.60962
名称と別名
Mycalamide B124512-46-5(2S)-N-((4S,4aS,6R,8S,8aR)-6-((2S)-3-hydroxy-2-methoxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano(3,2-d)(1,3)dioxin-4-yl)-2-hydroxy-2-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamideRefChem:160226(2S)-N-((4R,4aS,6R,8S,8aR)-6-((2S)-3-hydroxy-2-methoxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano(3,2-d)(1,3)dioxin-4-yl)-2-hydroxy-2-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide(2S)-N-((4S,4aS,6R,8S,8aR)-6-((2S)-2-hydroxy-3-methoxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano(3,2-d)(1,3)dioxin-4-yl)-2-hydroxy-2-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamideCHEMBL499036SCHEMBL2230242DTXSID50673001(2S)-2-Hydroxy-N-{(4S,4aS,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethylhexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl}-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 134 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 10
- 回転可能結合数
- 9
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 778
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