(1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-15-[[(2R)-2,3-dimethyl-2-(methylamino)butyl]oxy]-8-[(1R)-1,2-dimethylpropyl]-14-[5-[[(1-methylethyl)amino]carbonyl]-1H-1,2,4-triazol-1-yl]-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-6-oxo-4H-1,4a-propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid
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기본 정보
- 표준 SMILES
CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(=O)NC(C)C)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C- InChIKey
BDOWVCCXYIFSDM-JYTPYTOLSA-N- 분자식
- C43H69N5O6
- 평균 분자량
- 752 g/mol
- 단동위원소 질량
- 751.52478494
이름 및 식별자
- 우선 이름
- (1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-15-[[(2R)-2,3-dimethyl-2-(methylamino)butyl]oxy]-8-[(1R)-1,2-dimethylpropyl]-14-[5-[[(1-methylethyl)amino]carbonyl]-1H-1,2,4-triazol-1-yl]-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-6-oxo-4H-1,4a-propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid
- IUPAC
- (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
이름 및 동의어
SCHEMBL3479058BDOWVCCXYIFSDM-JYTPYTOLSA-N(1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-15-[[(2R)-2,3-dimethyl-2-(methylamino)butyl]oxy]-8-[(1R)-1,2-dimethylpropyl]-14-[5-[[(1-methylethyl)amino]carbonyl]-1H-1,2,4-triazol-1-yl]-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-6-oxo-4H-1,4a-propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid
데이터베이스 식별자
- PubChem CID
- 68658617
물성
구조 계산 물성보충 중
- XLogP
- 4.6
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,520
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