기본 정보
- CAS
137342-95-1- 표준 SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC1[C@@]3(C)[C@@H](O)C[C@H](O)C[C@]34C=C[C@@]12n1c(=O)n(-c2ccccc2)c(=O)n14- InChIKey
RVRCZEWXGQLAHF-SFPINSCJSA-N- 분자식
- C35H49N3O5
- 평균 분자량
- 591.8 g/mol
- 단동위원소 질량
- 591.36722167
이름 및 식별자
- 우선 이름
- (1S,2R,5R,6R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
- IUPAC
- (1S,2R,5R,6R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
- 현지명
- 프로칼리톨PTAD부가물
- 영어명
- Pro-Calcitriol PTAD Adduct
- 분자식
- C35H49N3O5
- 분자량
- 591.78066
이름 및 동의어
137342-95-1DTXSID30858334(4aS,6R,8S,8aR,10aR,11R,13aR,13bS)-6,8-Dihydroxy-11-(6-hydroxy-6-methylheptan-2-yl)-8a,10a-dimethyl-2-phenyldodecahydro-1H,5H-4a,13b-ethenobenzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione(4aS,6R,8S,8aR,10aR,11R,13aR,13bS)-6,8-Dihydroxy-11-[(2R)-6-hydroxy-6-methylheptan-2-yl]-8a,10a-dimethyl-2-phenyldodecahydro-1H,5H-4a,13b-ethenobenzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione프로칼리톨PTAD부가물Pro-Calcitriol PTAD Adduct(4aS,6R,8S,8aR,8bR,10aR,11R,13aR,13bS)-5H-4a,13b-Etheno-1H,4aH-benzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione, 6,7,8,8a,8b,9,10,10a,11,12,13,13a-dodecahydro-6,8-dihydroxy-11-[(1R)-5-hydroxy-1,5-dimethylhexyl]-8a,10a-dimethyl-2-phenyl-, (4aS,6R,8S,8aR,8bR,10aR,11R,13aR,13bS)- (9CI)
데이터베이스 식별자
- CAS
137342-95-1- PubChem CID
- 71751772
- DTXSID
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,200
물리화학적 성질
- 끓는 점
- 694.9 · 694.9±65.0 °C(Predicted)
- 밀도
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.35 · 14.35±0.70(Predicted)
화학 및 산업
응용 분야
용도Calcitriol (C144500) impurity. An intermediate for dihydroxyvitamin D3
공급사6 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Shanxi Xuanran Import and Export Trade Co., Ltd.+8617735180244 · [email protected]
上海楷迩文生化科技有限公司021-50790412 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
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