Durhamycin B
기본 정보
- 표준 SMILES
CCC(C)c1c(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)cc2cc3c(c(O)c2c1O)C(=O)C(O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(C(OC)C(=O)C(O)C(C)O)C3- InChIKey
ICFBIVXFINBMRC-DBYMNNJYSA-N- 분자식
- C56H82O25
- 평균 분자량
- 1,155.2 g/mol
- 단동위원소 질량
- 1,154.51451812
개요
structure in first source
이름 및 식별자
- 우선 이름
- Durhamycin B
- IUPAC
- [(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
이름 및 동의어
Durhamycin BCHEBI:65815RefChem:136008((2R,3S,4R,6S)-6-((2R,3R,4R,6S)-6-((7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl)oxy)-3-hydroxy-2-methyloxan-4-yl)oxy-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl) acetateCHEMBL502099
데이터베이스 식별자
- ChEMBL
CHEMBL502099- Nikkaji
- J1.792.830I
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 364 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 81
- 형식 전하
- 0
- 복잡도
- 2,070
관련 반응
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