기본 정보
- CAS
95716-68-0- 표준 SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C- InChIKey
QZJWXZGUOIMBAV-WXWTUHQWSA-N- 분자식
- C19H32O2
- 평균 분자량
- 292.5 g/mol
- 단동위원소 질량
- 292.24023026
이름 및 식별자
- 우선 이름
- (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one
- IUPAC
- (1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
- 영어명
- (1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-diMethylhept-3-en-2-yl)-7a-Methylhexahydro-1H-inden-4(2H)-one
- 분자식
- C19H32O2
- 분자량
- 292.46
이름 및 동의어
95716-68-0(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one(1R,3Ar,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-oneSCHEMBL13775133CS-M1939MFCD22573292AKOS030528672AC-29736CS-14345DB-257438C16824(1R,3aR,7aR)-1-[(E,1R,4S)-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
이름 더 보기
PRC-2Paricalcitol-1Paligol impurity BParicalcitol B ringParicalcitol Impurity 3Paricalcitol Impurity 4Paricalcitol Impurity AParicalcitol Intermediate-16Paricalcitol Impurity 4 (PRC-2)>-6-(Octahydro-7a-methyl-1H-4-oxoinden-1-yl)-2,3-dimethyl-4-hepten-2-ol
(7aR)-1-[(2R,5S,E)-6-Hydroxy-5,6-dimethylhept- 3-en-2-yl]-7a-methylhexahydro-1H-inden-4(2H)-one
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 423
물리화학적 성질
- 끓는 점
- 400.4 · 400.4±18.0 °C(Predicted)
- 밀도
- 0.992 · 0.992±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.93 · 14.93±0.29(Predicted)
- InChI
- InChI=1S/C19H32O2/c1-13(8-9-14(2)18(3,4)21)15-10-11-16-17(20)7-6-12-19(15,16)5/h8-9,13-16,21H,6-7,10-12H2,1-5H3/b9-8+/t13-,14+,15-,16+,19-/m1/s1
- InChIKey
- QZJWXZGUOIMBAV-WXWTUHQWSA-N
- SMILES
- [C@@H]1([C@H](C)/C=C/[C@H](C)C(O)(C)C)[C@]2(C)[C@]([H])(C(=O)CCC2)CC1
화학 및 산업
상·하류 제품 정보
상류 원료
공급사61 곳
上海予君生物科技发展有限公司13564545227 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
安庆百谊生物科技有限公司0556-5032306 18917961636 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
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