15-(2-Carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
기본 정보
- 표준 SMILES
C=C1C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)CC(=O)NC(CCC(=O)O)C(=O)NC(/C=C/C(C)=C/C(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C- InChIKey
UPXKDXCMCOZZFB-UYLCJRSKSA-N- 분자식
- C47H68N10O14
- 평균 분자량
- 997.1 g/mol
- 단동위원소 질량
- 996.49164688
이름 및 식별자
- 우선 이름
- 15-(2-Carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
- IUPAC
- 15-(2-carboxyethyl)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
이름 및 동의어
DTXSID90133475615-(2-Carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
데이터베이스 식별자
- PubChem CID
- 165359799
- DTXSID
DTXSID901334756
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 380 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 71
- 형식 전하
- 0
- 복잡도
- 2,030
관련 반응
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