(4R)-5-[[(2R)-5-amino-1-[[(4R,7S,10R,13R,19R,22R,25S,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[[(3S)-3-hydroxy-14-methylpentadecanoyl]amino]-5-oxopentanoic acid
기본 정보
- 표준 SMILES
CC[C@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)C[C@@H](O)CCCCCCCCCCC(C)C)Cc2ccc(cc2)OC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O- InChIKey
ZKWWUFCVOMZIEY-RKQFOPHFSA-N- 분자식
- C73H112N12O20
- 평균 분자량
- 1,477.7 g/mol
- 단동위원소 질량
- 1,476.81158398
이름 및 식별자
- 우선 이름
- (4R)-5-[[(2R)-5-amino-1-[[(4R,7S,10R,13R,19R,22R,25S,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[[(3S)-3-hydroxy-14-methylpentadecanoyl]amino]-5-oxopentanoic acid
- IUPAC
- (4R)-5-[[(2R)-5-amino-1-[[(4R,7S,10R,13R,19R,22R,25S,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[[(3S)-3-hydroxy-14-methylpentadecanoyl]amino]-5-oxopentanoic acid
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 513 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 36
- 무거운 원자 수
- 105
- 형식 전하
- 0
- 복잡도
- 2,850
관련 반응
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