기본 정보
- CAS
137102-93-3- 표준 SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
WVQFESJNOSYLJI-GGYAEFIASA-N- 분자식
- C27H32F6O3
- 평균 분자량
- 518.5 g/mol
- 단동위원소 질량
- 518.22556385
이름 및 식별자
- 우선 이름
- (5Z,7E)-(1S,3R)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triol
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
이름 및 동의어
(5Z,7E)-(1S,3R)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triolLMST03020078WVQFESJNOSYLJI-GGYAEFIASA-NDTXSID701098332(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-3,3a,5,6,7,7a-Hexahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-6-hydroxy-1-methyl-6-(trifluoromethyl)-3-hexyn-1-yl]-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D326,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3/26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
데이터베이스 식별자
- CAS
137102-93-3- PubChem CID
- 9547330
- DTXSID
DTXSID701098332
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 60.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 1,020
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
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