(3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid
기본 정보
- 표준 SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H]([C@H](C)CCCCCCCCC[C@H](O)CC(=O)O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O- InChIKey
GXJLAKZMJQKITL-WVKFRMMWSA-N- 분자식
- C55H95N7O16
- 평균 분자량
- 1,110.4 g/mol
- 단동위원소 질량
- 1,109.68352996
개요
(3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid has been reported in Bacillus subtilis with data available.
이름 및 식별자
- 우선 이름
- (3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid
- IUPAC
- (3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid
물성
구조 계산 물성
- XLogP
- 7
- 극성 표면적
- 362 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 27
- 무거운 원자 수
- 78
- 형식 전하
- 0
- 복잡도
- 1,980
관련 반응
0건
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