기본 정보
- CAS
1671884-42-6- 표준 SMILES
CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](N(O)CCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O- InChIKey
MAUSMZDQSCSABY-DWACRQMHSA-N- 분자식
- C52H88N10O16
- 평균 분자량
- 1,109.3 g/mol
- 단동위원소 질량
- 1,108.63797676
이름 및 식별자
- 우선 이름
- Caspofungin Impurity 6
- IUPAC
- (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[2-aminoethyl(hydroxy)amino]-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
이름 및 동의어
Caspofungin Impurity 61671884-42-63K2NQ44ZDM(10R,12S)-N-((2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxypropyl)-12-((2-aminoethyl)(hydroxy)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[2-Aminoethyl(hydroxy)amino]-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
데이터베이스 식별자
- CAS
1671884-42-6- PubChem CID
- 91664359
- UNII
- 3K2NQ44ZDM
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 423 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 78
- 형식 전하
- 0
- 복잡도
- 1,940
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