칼시테트롤
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
기본 정보
- CAS
50648-94-7- 표준 SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
WFZKUWGUJVKMHC-QPGHTDHKSA-N- 분자식
- C27H44O4
- 평균 분자량
- 432.6 g/mol
- 단동위원소 질량
- 432.32395988
이름 및 식별자
- 우선 이름
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 현지명
- 칼시테트롤
- 영어명
- Calcitetrol
- 분자식
- C27H44O4
- 분자량
- 432.64
이름 및 동의어
72203-93-1CID 9910685(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diolUNII-U55H147PRDorb1706249SCHEMBL4874710MFCD22124496AKOS025401837CS-0808AC-26344DA-51537HY-15157
이름 더 보기
칼시테트롤Calcitetrol25-Trihydroxy VD31α, 24, 25-Trihydroxy VD31alpha,24,25-Trihydroxyvitamin D3Calcitetrol(1α, 24, 25-Trihydroxy VD3)(1R,3S,5Z)-5-[(2E)-2-[1-[(1R)-4,5-Dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol1,3-Cyclohexanediol, 5-[(2E)-2-[1-[(1R)-4,5-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)-
MS-27724T19225(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-4,5-dihydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 80.9 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 721
물리화학적 성질
- 끓는 점
- 607.8 · 607.8±55.0 °C(Predicted)
- 밀도
- 1.1 · 1.10
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 14.43 · 14.43±0.40(Predicted)
- 색상
- White to off-white
관련 반응
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