우스티록신A
Ustiloxin
기본 정보
- CAS
143557-93-1- 표준 SMILES
CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O- InChIKey
QRLBQXQEGMBXFM-JHIHKWCFSA-N- 분자식
- C28H43N5O12S
- 평균 분자량
- 673.7 g/mol
- 단동위원소 질량
- 673.262893
개요
Ustiloxin is a cyclic peptide.
이름 및 식별자
- 우선 이름
- Ustiloxin
- IUPAC
- (2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid
- 현지명
- 우스티록신A
- 영어명
- ustiloxin A
- 분자식
- C28H43N5O12S
- 분자량
- 673.74
이름 및 동의어
UstiloxinC08442(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acidCHEBI:9914SCHEMBL29506764DTXSID40931945Q27108516(2S,4S)-2-amino-5-[(R)-[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxy-pentanoic acid(4S)-5-[(R)-(3R,4S,7S,10S,11R)-4-{[(Carboxymethyl)imino](hydroxy)methyl}-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-13-sulfinyl]-4-hydroxy-L-norvaline우스티록신Austiloxin AGlycine, (βR)-2-[(R)-[(2S,4S)-4-amino-4-carboxy-2-hydroxybutyl]sulfinyl]-β,5-dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucyl-, cyclic (15→3)-ether
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- -6.8
- 극성 표면적
- 306 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 1119.5 · 1119.5±65.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.29 · 2.29±0.25(Predicted)
관련 반응
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