기본 정보
- 표준 SMILES
CC=C1N=C(O)[C@H](CO)N=C(O)[C@@H](C(C)C)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@@H](CCC(=N)O)N=C(O)C(O)C(CC(O)CCCCC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)N=C(O)[C@H](CO)N=C1O- InChIKey
BMPIZPUAPRMYEH-XSHUOMFLSA-N- 분자식
- C57H88N12O16
- 평균 분자량
- 1,197.4 g/mol
- 단동위원소 질량
- 1,196.64412474
개요
Muscotoxin C is a cyclic peptide.
이름 및 식별자
- 우선 이름
- Muscotoxin C
- IUPAC
- 3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide
이름 및 동의어
Muscotoxin C3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide3-((6R,13S,19R,22S,28S,31R,34S,37S)-34-Benzyl-19-((2S)-butan-2-yl)-25-ethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,18-dioxo-31-(propan-2-yl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo(35.3.0.0,)tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl)propanimidate3-((6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-((2S)-butan-2-yl)-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo(35.3.0.013,17)tetracontan-6-yl)propanamide3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-Benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,18-dioxo-31-(propan-2-yl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0,]tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidate
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 427 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 85
- 형식 전하
- 0
- 복잡도
- 2,390
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