기본 정보
- CAS
2206660-94-6- 표준 SMILES
CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21- InChIKey
KPIFKEKRKCVGMU-HQOHQVRUSA-N- 분자식
- C74H93N7O27S4
- 평균 분자량
- 1,640.8 g/mol
- 단동위원소 질량
- 1,639.5002254
이름 및 식별자
- 우선 이름
- Zopocianine
- IUPAC
- 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[[(2S)-2-[3-[2-[2-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
이름 및 동의어
Zopocianine2206660-94-6OTL78OTL-0078zopocianine [INN]ZOPOCIANINE [USAN]UD9V5S9M7AEX-A15521HY-1595004-[2-[2-[2-[4-[(2S)-2-carboxy-2-[[(2S)-2-[3-[2-[2-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]ethyl]phenoxy]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate4-{2-[(E)-(2-{4-[(2S,5S,20S,24S)-5-benzyl-2,20,24,26-tetracarboxy-4,7,17,22-tetraoxo-10,13-dioxa-3,6,16,21,23-pentaazahexacosyl]phenoxy}-3-{(E)-2-[(2E)-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-5-sulfo-3H-indol-1-ium-1-yl}butane-1-sulfonateL-Tyrosine, N-[[[(1S)-1,3-dicarboxypropyl]amino]carbonyl]-L-g-glutamyl-3-[2-(2-aminoethoxy)ethoxy]propanoyl-L-phenylalanyl-O-[6-[2-[1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-3H-indolium-2-yl]ethenyl]-1-cyclohexen-1-yl]-, inner salt
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 565 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 28
- 회전 가능 결합 수
- 43
- 무거운 원자 수
- 112
- 형식 전하
- 0
- 복잡도
- 3,920
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