기본 정보
- CAS
188425-80-1- 표준 SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC- InChIKey
AHVAWKAVLPRRQS-MUBBMYIHSA-N- 분자식
- C129H217N29O39
- 평균 분자량
- 2,798.3 g/mol
- 단동위원소 질량
- 2,796.5888482
이름 및 식별자
- 우선 이름
- stearoyl-Asp-Leu-Ile-Glu-Glu-Ala-Ala-Ser-Arg-Ile-Val-Asp-Ala-Val-Ile-Glu-Gln-Val-Lys-Ala-Ala-Gly-Ala-Tyr-OH
- IUPAC
- (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(octadecanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
- 영어명
- st-Ht31
- 분자식
- C129H217N29O39
- 분자량
- 2798.32
이름 및 동의어
st-Ht31188425-80-1CID 16143012L-Tyrosine,N-(1-oxooctadecyl)-L-a-aspartyl-L-leucyl-L-isoleucyl-L-a-glutamyl-L-a-glutamyl-L-alanyl-L-alanyl-L-seryl-L-arginyl-L-isoleucyl-L-valyl-L-a-aspartyl-L-alanyl-L-valyl-L-isoleucyl-L-a-glutamyl-L-glutaminyl-L-valyl-L-lysyl-L-alanyl-L-alanylglycyl-L-alanyl-AKOS032962858orb1679213SCHEMBL30579055TP2138DA-58113PD080160stearoyl-Asp-Leu-Ile-Glu-Glu-Ala-Ala-Ser-Arg-Ile-Val-Asp-Ala-Val-Ile-Glu-Gln-Val-Lys-Ala-Ala-Gly-Ala-Tyr-OHL-Tyrosine, N-(1-oxooctadecyl)-L-α-aspartyl-L-leucyl-L-isoleucyl-L-α-glutamyl-L-α-glutamyl-L-alanyl-L-alanyl-L-seryl-L-arginyl-L-isoleucyl-L-valyl-L-α-aspartyl-L-alanyl-L-valyl-L-isoleucyl-L-α-glutamyl-L-glutaminyl-L-valyl-L-lysyl-L-alanyl-L-alanylglycyl-L-alanyl- (9CI)
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 1,090 Ų
- 수소 결합 공여자 수
- 37
- 수소 결합 수용자 수
- 41
- 회전 가능 결합 수
- 103
- 무거운 원자 수
- 197
- 형식 전하
- 0
- 복잡도
- 6,160
물리화학적 성질
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
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