[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
기본 정보
- 표준 SMILES
CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CCC2O)N=C(O)[C@H](CCc2ccc(O)cc2)N=C(O)[C@@H](N=C(O)[C@@H](CCc2ccc(O)cc2)N=C(O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O- InChIKey
IPSPUQFSLMOERD-GTMVTISVSA-N- 분자식
- C55H75N7O17S
- 평균 분자량
- 1,138.3 g/mol
- 단동위원소 질량
- 1,137.49401494
개요
Oscillapeptin E is a cyclodepsipeptide.
이름 및 식별자
- 우선 이름
- [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
- IUPAC
- [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
이름 및 동의어
oscillapeptin ECHEBI:211065[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
데이터베이스 식별자
- ChEMBL
CHEMBL254782- ChEBI
CHEBI:211065
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 354 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 80
- 형식 전하
- 0
- 복잡도
- 2,200
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