기본 정보
- 표준 SMILES
C/C=C1/NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O- InChIKey
DGGUSUVUIGDKFF-VABYWWARSA-N- 분자식
- C56H71N7O14
- 평균 분자량
- 1,066.2 g/mol
- 단동위원소 질량
- 1,065.50589996
개요
[D-Asp3,(E)-Dhb7]MC-HtyHty has been reported in Planktothrix rubescens with data available.
이름 및 식별자
- 우선 이름
- [D-Asp3,(E)-Dhb7]MC-HtyHty
- IUPAC
- (2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
이름 및 동의어
[D-Asp3,(E)-Dhb7]MC-HtyHty(D-Asp3,(E)-Dhb7)MC-HtyHty(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis(2-(4-hydroxyphenyl)ethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acidRefChem:210328(5R,8S,11R,15S,18S,19S,22R,E)-2-ethylidene-8,15-bis(4-hydroxyphenethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acidDTXSID701046981NS00114627
데이터베이스 식별자
- PubChem CID
- 155802029
- DTXSID
DTXSID701046981
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 328 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,110
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
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