(S)-3-Hydroxy Midostaurin
기본 정보
- CAS
945260-14-0- 표준 SMILES
CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O- InChIKey
ZZSBPGIGIUFJRA-AKIDMACVSA-N- 분자식
- C35H30N4O5
- 평균 분자량
- 586.6 g/mol
- 단동위원소 질량
- 586.22162007
이름 및 식별자
- 우선 이름
- (S)-3-Hydroxy Midostaurin
- IUPAC
- N-[(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
- 영어명
- 3 Hydroxy Midostaurin Epimer 1 (CGP52421 Epimer 1)
- 분자식
- C35H30N4O5
- 분자량
- 586.64
이름 및 동의어
(S)-3-Hydroxy Midostaurin945260-14-0BEF4G8P8SLCHEMBL1240703CGP-52421, (S)-Benzamide, N-((3S,9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-3-hydroxy-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-N-((3S,9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-3-hydroxy-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamideN-((5R,7R,8R,9S,14S)-14-Hydroxy-8-methoxy-9-methyl-16-oxo-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo(b,H)cyclonona(jkl)cyclopenta(E)-as-indacen-7-yl)-N-methylbenzamideMidostaurin impurity 3UNII-BEF4G8P8SLorb1708622SCHEMBL15275183
이름 더 보기
(S)-CGP52421Midostaurin Impurity 1P37.7 (CGP52421 Epimer 1)(S) 3 Hydroxy Midostaurin,(S)3Hydroxy Midostaurin3 Hydroxy Midostaurin Epimer 1 (CGP52421 Epimer 1)Benzamide, N-[(3S,9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-3-hydroxy-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl]-N-methyl-
SCHEMBL296526337-EPI-HYDROXY-MIDOSTAURINARD193722BDBM50326054HY-108263ADA-69254IM177143CS-0119685
데이터베이스 식별자
- CAS
945260-14-0- PubChem CID
- 52945601
- ChEMBL
CHEMBL1240703- UNII
- BEF4G8P8SL
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 98 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,180
물리화학적 성질
- 녹는점
- 298 · 298-301 °C
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.23 · 12.23±0.70(Predicted)
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