(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-di(butan-2-yl)-15-{[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2R)-3-hydroxy-2-methoxypropanoyl]amino}-4-(4-hydroxyphenyl)butanamide
기본 정보
- 표준 SMILES
CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CC2C=C[C@H](O)CC2)NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@@H](CO)OC)[C@@H](C)OC1=O- InChIKey
JUQKYMGTTRNQNE-PHXAMIHASA-N- 분자식
- C55H79N7O14
- 평균 분자량
- 1,062.3 g/mol
- 단동위원소 질량
- 1,061.56850022
이름 및 식별자
- 우선 이름
- (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-di(butan-2-yl)-15-{[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2R)-3-hydroxy-2-methoxypropanoyl]amino}-4-(4-hydroxyphenyl)butanamide
- IUPAC
- (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-di(butan-2-yl)-15-[[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-4-(4-hydroxyphenyl)butanamide
이름 및 동의어
DTXSID401335616(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-di(butan-2-yl)-15-{[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2R)-3-hydroxy-2-methoxypropanoyl]amino}-4-(4-hydroxyphenyl)butanamide
데이터베이스 식별자
- PubChem CID
- 100964533
- DTXSID
DTXSID401335616
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 292 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 76
- 형식 전하
- 0
- 복잡도
- 2,000
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