기본 정보
- CAS
79395-86-1- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)[N@@+]1(C(CO)Cc2ccccc2)CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)CC- InChIKey
CTTHNMNOUAPTMK-UHFFFAOYSA-N- 분자식
- C89H138N19O22+
- 평균 분자량
- 1,826.2 g/mol
- 단동위원소 질량
- 1,825.02638211
이름 및 식별자
- 우선 이름
- Zervamicin iia
- IUPAC
- (2S)-2-[[(2S,4R)-1-[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[(2S,4R)-2-[[1-[(1R,2S)-2-carbamoyl-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-1-ium-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide
- 현지명
- 체르바마이신IIA
- 영어명
- zervamicin IIA
- 분자식
- C89H137N19O22
- 분자량
- 1825.19
이름 및 동의어
Zervamicin iiaZervamicin-II-AZervamicin 11A79395-86-1Zervamicin IC, 3-L-glutamine-4-(2-methylalanine)-체르바마이신IIAEmerimicin IIAL-Prolinamide, N-acetyl-L-tryptophyl-L-isoleucyl-L-glutaminyl-2-methylalanyl-L-isoleucyl-L-threonyl-2-methylalanyl-L-leucyl-2-methylalanyl-(4R)-4-hydroxy-L-prolyl-L-glutaminyl-2-methylalanyl-(4R)-4-hydroxy-L-prolyl-2-methylalanyl-N-[(1S)-1-(hydroxymethyl)-2-phenylethyl]-
데이터베이스 식별자
- CAS
79395-86-1- PubChem CID
- 129010939
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 633 Ų
- 수소 결합 공여자 수
- 20
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 46
- 무거운 원자 수
- 130
- 형식 전하
- 1
- 복잡도
- 4,100
물리화학적 성질
- 끓는 점
- 1986.9 · 1986.9±65.0 °C(Predicted)
- 밀도
- 1.279 · 1.279±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.21 · 13.21±0.40(Predicted)
관련 반응
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