基本情報
- CAS
180462-26-4- 標準SMILES
CCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]1C- InChIKey
VNRAPWIEXZLTKI-ZDSZPENHSA-N- 分子式
- C33H46N4O9
- 平均分子量
- 642.7 g/mol
- 単同位体質量
- 642.32647906
概要
Arthrichitin has been reported in Arthrinium phaeospermum and Halorosellinia oceanica with data available.
名称と識別子
- 優先名称
- Arthrichitin
- IUPAC
- 3-[(3S,6S,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoic acid
名称と別名
Arthrichitin180462-26-4DTXSID501709643-[(3S,6S,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoic acidCyclo(3-hydroxy-2,4-dimethyldodecanoyl-L-alpha-glutamyl-beta-oxotryptophyl-L-seryl)3-((3S,6S,9R,12S,13S)-13-((2R)-decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl)propanoic acid3-(13-(Decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl)propanoate3-[13-(Decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoateRefChem:114294DTXCID2093455185377-91-7CHEMBL6177482
名称をさらに表示
Cyclo(3-hydroxy-2,4-dimethyldodecanoyl-L-.alpha.-glutamyl-.beta.- oxotryptophyl-L-seryl)3-[(3S,6S,9R,12S,13S)-13-[(2R)-DECAN-2-YL]-3-(HYDROXYMETHYL)-6-(1H-INDOLE-3-CARBONYL)-12-METHYL-2,5,8,11-TETRAOXO-1-OXA-4,7,10-TRIAZACYCLOTRIDECAN-9-YL]PROPANOIC ACID3-[(3S,6S,9R,12S,13S)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-13-[(1R)-1-methylnonyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoic acid
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 204 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 9
- 回転可能結合数
- 14
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,090
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