methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-(2,2,2-trideuterioacetyl)oxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
기본 정보
- CAS
1246818-71-2- 표준 SMILES
[2H]C([2H])([2H])C(=O)O[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@H]4[C@@]1(O)C(=O)OC)[C@@H]32- InChIKey
JXLYSJRDGCGARV-GBBJZFCTSA-N- 분자식
- C46H58N4O9
- 평균 분자량
- 814 g/mol
- 단동위원소 질량
- 813.43920968
이름 및 식별자
- 우선 이름
- methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-(2,2,2-trideuterioacetyl)oxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
- IUPAC
- methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-(2,2,2-trideuterioacetyl)oxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
데이터베이스 식별자
- CAS
1246818-71-2- PubChem CID
- 71752948
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 154 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,700
관련 반응
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