기본 정보
- CAS
87099-78-3- 표준 SMILES
CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1- InChIKey
AFWTZXXDGQBIKW-JIXKVBNCSA-N- 분자식
- C52H91N7O13
- 평균 분자량
- 1,022.3 g/mol
- 단동위원소 질량
- 1,021.66748598
개요
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is a cyclodepsipeptide.
이름 및 식별자
- 우선 이름
- 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
- IUPAC
- 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
이름 및 동의어
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acidSurfactin ESurfactin B2C688VDW92DCHEBI:20045887099-78-33-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acidCyclo[L-alpha-aspartyl-D-leucyl-L-leucyl-(3R)-3-hydroxytetradecanoyl-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl]
데이터베이스 식별자
- CAS
87099-78-3- PubChem CID
- 10796104
- ChEBI
CHEBI:200458- UNII
- C688VDW92D
물성
구조 계산 물성
- XLogP
- 8.6
- 극성 표면적
- 305 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 72
- 형식 전하
- 0
- 복잡도
- 1,770
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