(2S,3R)-N-[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[(3R)-3-hydroxy-4-[(4R,5S)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
기본 정보
- 표준 SMILES
C[C@@H](O)[C@H](N=C(O)C[C@H](O)C[C@@H]1OC(c2ccccc2O)=N[C@@H]1CO)C(O)=N[C@H](CO)C(O)=N[C@@H](CO)C(O)=N[C@H]1Cc2cc(O)c(O)cc2[N+](C)(C)C1- InChIKey
BXTHEZGZPKLTGV-HLFVBZPGSA-O- 분자식
- C35H49N6O13+
- 평균 분자량
- 761.8 g/mol
- 단동위원소 질량
- 761.33521205
개요
BXTHEZGZPKLTGV-HLFVBZPGSA-O has been reported in Anabaena cylindrica with data available.
이름 및 식별자
- 우선 이름
- (2S,3R)-N-[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[(3R)-3-hydroxy-4-[(4R,5S)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
- IUPAC
- (2S,3R)-N-[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[(3R)-3-hydroxy-4-[(4R,5S)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
물성
구조 계산 물성
- XLogP
- -2.4
- 극성 표면적
- 300 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 54
- 형식 전하
- 1
- 복잡도
- 1,340
관련 반응
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