CI-1029
기본 정보
- CAS
207736-05-8- 표준 SMILES
Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO- InChIKey
ZUBPKHVCBGWWGO-NDEPHWFRSA-N- 분자식
- C28H37NO4S
- 평균 분자량
- 483.7 g/mol
- 단동위원소 질량
- 483.24432984
이름 및 식별자
- 우선 이름
- CI-1029
- IUPAC
- (2S)-2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
이름 및 동의어
CI-1029207736-05-8UNII-VDH375TRL9VDH375TRL9DTXSID8047262PD1783902H-Pyran-2-one, 6-(2-(4-aminophenyl)ethyl)-3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-, (6S)-DTXCID60272622H-Pyran-2-one, 6(S)-(2-(4-aminophenyl)ethyl)-3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2H-Pyran-2-one, 6-[2-(4-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-, (6S)-2H-Pyran-2-one, 6(S)-[2-(4-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-RefChem:126074
이름 더 보기
PD 178390CHEMBL3186626(2S)-2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one(6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-oneZUBPKHVCBGWWGO-NDEPHWFRSA-N(6S)-6-(2-(4-AMINOPHENYL)ETHYL)-3-((2-TERT-BUTYL-4-(HYDROXYMETHYL)-5-METHYLPHENYL)SULFANYL)-4-HYDROXY-6-(PROPAN-2-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONEpd-178390orb1697803
데이터베이스 식별자
- CAS
207736-05-8- PubChem CID
- 54687772
- DTXSID
DTXSID8047262- ChEMBL
CHEMBL285759、CHEMBL3186626- UNII
- VDH375TRL9
- Nikkaji
- J1.315.043E
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 737
실험 및 물리화학적 성질
Collision Cross Section214.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8047262]
관련 반응
1건
화합물 노트
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