Fleephilone
기본 정보
- CAS
183239-76-1- 표준 SMILES
C/C=C/C=C/C1=C2C3=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C3=CN3CC[C@H](O)[C@H](O1)[C@@H]23- InChIKey
UOPRBHLVKJBASE-XVSBCJMYSA-N- 분자식
- C24H27NO7
- 평균 분자량
- 441.5 g/mol
- 단동위원소 질량
- 441.1787522
개요
Fleephilone is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carboxylic ester, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone and a beta-diketone. It is functionally related to a 3-hydroxybutyric acid.
이름 및 식별자
- 우선 이름
- Fleephilone
- IUPAC
- [(12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] 3-hydroxybutanoate
- 영어명
- fleephilone
- 분자식
- C24H27NO7
- 분자량
- 441.47
이름 및 동의어
FleephiloneCHEBI:65900(2aR,3S,10cR)-3-hydroxy-8-methyl-7,9-dioxo-1-[(1E,3E)-penta-1,3-dien-1-yl]-2a,4,5,8,9,10c-hexahydro-3H,7H-2-oxa-5a-azaaceanthrylen-8-yl 3-hydroxybutanoate(2aR,3S,10cR)-3-hydroxy-8-methyl-7,9-dioxo-1-((1E,3E)-penta-1,3-dien-1-yl)-2a,4,5,8,9,10c-hexahydro-3H,7H-2-oxa-5a-azaaceanthrylen-8-yl 3-hydroxybutanoateRefChem:921653183239-76-1Butanoic acid, 3-hydroxy-, (2aR,3S,11cR)-2a,4,5,9,10,11c-hexahydro-3-hydroxy-9-methyl-8,10-dioxo-1-(1,3-pentadienyl)-3H,8H-benzo[b]furo[2,3,4-ij]quinolizin-9-yl ester, rel-orb3024579SCHEMBL20199900DTXSID701099097HY-N14366TN10342
이름 더 보기
Butanoic acid, 3-hydroxy-, (2aR,3S,11cR)-2a,4,5,9,10,11c-hexahydro-3-hydroxy-9-methyl-8,10-dioxo-1-(1,3-pentadienyl)-3H,8H-benzo[b]furo[2,3,4-ij]quinolizin-9-yl ester, rel- (9CI)
Q27134393[(12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] 3-hydroxybutanoate
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 1,020
물리화학적 성질
- 끓는 점
- 679.3 · 679.3±55.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.49 · 13.49±0.60(Predicted)
관련 반응
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