(2S)-N-[(2S,5S,8S,11R,12S,18S,21R)-2-benzyl-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
기본 정보
- 표준 SMILES
CCCCCC(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H]1C(O)=NC(C[C@H]2C=C[C@H](O)CC2)C(O)=N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)O[C@@H]1C- InChIKey
DJXQTLGWCRRMJY-BYURINRDSA-N- 분자식
- C53H74N8O13
- 평균 분자량
- 1,031.2 g/mol
- 단동위원소 질량
- 1,030.53753443
개요
Micropeptin KR-1030 has been reported in Microcystis aeruginosa with data available.
이름 및 식별자
- 우선 이름
- (2S)-N-[(2S,5S,8S,11R,12S,18S,21R)-2-benzyl-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
- IUPAC
- (2S)-N-[(2S,5S,8S,11R,12S,18S,21R)-2-benzyl-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 316 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 1,990
관련 반응
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