기본 정보
- 표준 SMILES
CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C=CC[C@H](N=C1O)C2=O- InChIKey
DFOCHYXOOMGICE-QGHDNFDISA-N- 분자식
- C49H68N8O12
- 평균 분자량
- 961.1 g/mol
- 단동위원소 질량
- 960.49566962
개요
Micropeptin HH960 is a cyclodepsipeptide.
이름 및 식별자
- 우선 이름
- micropeptin HH960
- IUPAC
- (2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
이름 및 동의어
Micropeptin HH960DTXSID001046980(2S)-N-((2S,5S,8S,11R,12S,15S,18S)-5-benzyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docos-20-en-12-yl)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)butanediamide(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamideRefChem:158714DTXCID701528797(2S)-N1-((2R,5R,8R,11R,12R,15R,18R)-5-benzyl-2,15-diisobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docos-20-en-12-yl)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)succinamide.CHEMBL2385896CHEBI:200337
데이터베이스 식별자
- ChEMBL
CHEMBL2385896- ChEBI
CHEBI:200337
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 296 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 69
- 형식 전하
- 0
- 복잡도
- 1,860
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