기본 정보
- 표준 SMILES
C/C=C1\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCCCC)O[C@@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)C(C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C(C)O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O.CC=O- InChIKey
DLFNJMIGYDEFKM-MLRJRJFSSA-N- 분자식
- C85H133N11O34
- 평균 분자량
- 1,853 g/mol
- 단동위원소 질량
- 1,851.9016403
이름 및 식별자
- 우선 이름
- (C181, ManAc1)Hassallidin D
- IUPAC
- acetaldehyde;3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(3S,12R,15Z,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyoctadecanamide
이름 및 동의어
[C181, ManAc1]Hassallidin D(C181, ManAc1)Hassallidin D(C18^1, ManAc1)Hassallidin D[C18^1, ManAc1]Hassallidin DRefChem:2102483-(((2S,3S,4R,5R)-4-(((2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-N-(1-(((3S,12R,18R,21S,24S,25R,Z)-12-(3-amino-3-oxopropyl)-15-ethylidene-3,18-bis(4-hydroxybenzyl)-21-((S)-1-hydroxyethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-(1-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl)amino)-3-hydroxy-1-oxobutan-2-yl)-2-hydroxyoctadecanamide--acetaldehyde (1/1)
데이터베이스 식별자
- PubChem CID
- 155802033
- DTXSID
DTXSID301046989
물성
구조 계산 물성
- 극성 표면적
- 707 Ų
- 수소 결합 공여자 수
- 24
- 수소 결합 수용자 수
- 34
- 회전 가능 결합 수
- 38
- 무거운 원자 수
- 130
- 형식 전하
- 0
- 복잡도
- 3,550
관련 반응
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