기본 정보
- CAS
444885-29-4- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@]1(C(=O)O)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)/C(C)=C/C1CSC([C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)=N1- InChIKey
GXLXNTOXTMCKBW-KDNOUZKYSA-N- 분자식
- C44H69N5O9S
- 평균 분자량
- 844.1 g/mol
- 단동위원소 질량
- 843.48159997
이름 및 식별자
- 우선 이름
- (2R)-2-[(2S)-2-[[(E)-3-[2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-2-methylprop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoyl]-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
- IUPAC
- (2R)-2-[(2S)-2-[[(E)-3-[2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-2-methylprop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoyl]-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
- 현지명
- 아프라톡신B
- 영어명
- Apratoxin B
- 분자식
- C44H67N5O8S
- 분자량
- 826.1
이름 및 동의어
(2R)-2-[(2S)-2-[[(E)-3-[2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-2-methylprop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoyl]-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acidL-Proline, N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-, (4-16)-lactoneN-Methyl-L-alanyl-L-isoleucyl-2-[(2S)-2-[(2E)-3-{2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-4,5-dihydro-1,3-thiazol-4-yl}-2-methylprop-2-enamido]-3-(4-methoxyphenyl)propanoyl]-L-proline아프라톡신BApratoxin BL-Proline, N-[(2E)-3-[(4S)-2-[(1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl]-4,5-dihydro-4-thiazolyl]-2-methyl-1-oxo-2-propen-1-yl]-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-, (4→16)-lactone
데이터베이스 식별자
- CAS
444885-29-4- PubChem CID
- 56842877
- DTXSID
DTXSID20196191
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 232 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,530
물리화학적 성질
- 끓는 점
- 1008.2 · 1008.2±65.0 °C(Predicted)
- 밀도
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.75 · 12.75±0.70(Predicted)
화학 및 산업
공급사5 곳
Alabiotech Inc.001-619-354-5251 · [email protected]
大连阿拉宁生物技术有限公司0411-39042497 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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