기본 정보
- CAS
211108-46-2- 표준 SMILES
CO[C@@H](C[C@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@]21C)[C@H](N)C(=O)O- InChIKey
SAZHWKBRJJLWKC-AWWLABOASA-N- 분자식
- C45H68N2O16
- 평균 분자량
- 893 g/mol
- 단동위원소 질량
- 892.45688409
개요
isolated from Nocardia brasiliensis; structure in first source
이름 및 식별자
- 우선 이름
- Brasilicardin A
- IUPAC
- (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
- 영어명
- brasilicardin A
- 분자식
- C45H68N2O16
- 분자량
- 893.03
이름 및 동의어
Brasilicardin ACHEBI:65513(2S,3S)-4-((1S,4aS,4bS,6S,7S,8aS,10aS)-6-((2S,3R,4S,5S,6S)-4-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl)oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)-2-amino-3-methoxybutanoic acid(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acidRefChem:121270SCHEMBL12307191-Phenanthrenebutanoic acid, 6-[[3-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-6-deoxy-4-O-(3-hydroxybenzoyl)-α-L-mannopyranosyl]oxy]-α-amino-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-7-hydroxy-β-methoxy-2,4b,8,8,10a-pentamethyl-, (αS,βS,1S,4aS,4bS,6S,7S,8aS,10aS)-
데이터베이스 식별자
- CAS
211108-46-2
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 286 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,670
물리화학적 성질
- 녹는점
- 270 · 270-273 °C
- 끓는 점
- 1034.273 · 1034.273±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.377 · 1.377±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 2.097 · 2.097±0.10(predicted)
화학 및 산업
공급사1 곳
TargetMol中国（陶术生物）15002134094 · [email protected]
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