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(CCCCCCCCCCC)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](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O- InChIKey
HMSALCHBAGFTDY-VYUMTOBRSA-N- 분자식
- C87H129N11O37
- 평균 분자량
- 1,921 g/mol
- 단동위원소 질량
- 1,919.8550841
개요
[C141, ManAc4]Hassallidin D has been reported in Anabaena with data available.
이름 및 식별자
- 우선 이름
- [C141, ManAc4]Hassallidin D
- IUPAC
- [(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[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-2-hydroxytetradecanoyl]amino]-3-hydroxybutanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
이름 및 동의어
[C141, ManAc4]Hassallidin D(C141, ManAc4)Hassallidin D(C14^1, ManAc4)Hassallidin D[C14^1, ManAc4]Hassallidin DRefChem:210246(2R,3R,4R,5S,6S)-2-(1-((3S,12R,18R,21S,24S,25R,Z)-24-(2-(3-(((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)-2-hydroxytetradecanamido)-3-hydroxybutanamido)-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-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-6-yl)ethoxy)-6-(acetoxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triacetateDTXSID101335243
데이터베이스 식별자
- PubChem CID
- 155802090
- DTXSID
DTXSID101335243
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 714 Ų
- 수소 결합 공여자 수
- 20
- 수소 결합 수용자 수
- 37
- 회전 가능 결합 수
- 42
- 무거운 원자 수
- 135
- 형식 전하
- 0
- 복잡도
- 3,990
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