Microviridin 1777
기본 정보
- 표준 SMILES
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H]3CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccc(O)cc4)NC2=O)C(=O)N[C@@H](CC(=O)O[C@@H]1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3)C(C)C- InChIKey
KVBFNKBNLKILGD-OIUGJICQSA-N- 분자식
- C87H111N17O24
- 평균 분자량
- 1,778.9 g/mol
- 단동위원소 질량
- 1,777.79878748
개요
Microviridin 1777 is a cyclodepsipeptide.
이름 및 식별자
- 우선 이름
- Microviridin 1777
- IUPAC
- (2S)-2-[[(1S,4S,10S,13S,19R,22S,25S,29R,30S,33S,44S)-30-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-phenylpropanoic acid
이름 및 동의어
Microviridin 1777RefChem:158812((3S,9R,12S,15S,19R,20S,23S,26S,29S,34aS,43S)-12-((1H-indol-3-yl)methyl)-20-((S)-2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-4-amino-4-oxobutanamido)-3-methylbutanamido)-29-(4-hydroxybenzyl)-23-isobutyl-19-methyl-1,6,11,14,17,21,24,27,30,40,45,47-dodecaoxodotriacontahydro-26,9-(butanoiminobutanoiminomethano)-15,3-(epiminomethano)pyrrolo(2,1-f)(1,20)dioxa(4,7,10,13,16,25,28)heptaazacyclodotriacontine-43-carbonyl)-L-phenylalanine((3S,9R,12S,15S,19R,20S,23S,26S,29S,34aS,43S)-12-((1H-indol-3-yl)methyl)-20-((S)-2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-4-amino-4-oxobutanamido)-3-methylbutanamido)-29-(4-hydroxybenzyl)-23-isobutyl-19-methyl-1,6,11,14,17,21,24,27,30,40,45,47-dodecaoxodotriacontahydro-26,9-(butanoiminobutanoiminomethano)-15,3-(epiminomethano)pyrrolo[2,1-f][1,20]dioxa[4,7,10,13,16,25,28]heptaazacyclodotriacontine-43-carbonyl)-L-phenylalanine(2S)-2-(((1S,4S,10S,13S,19R,22S,25S,29R,30S,33S,44S)-30-(((2S)-2-(((2S)-2-(((2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)amino)-4-amino-4-oxobutanoyl)amino)-3-methylbutanoyl)amino)-4-((4-hydroxyphenyl)methyl)-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo(17.16.11.213,25.06,10)octatetracontane-44-carbonyl)amino)-3-phenylpropanoic acid
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 617 Ų
- 수소 결합 공여자 수
- 19
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 128
- 형식 전하
- 0
- 복잡도
- 3,960
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