CID 131668309
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기본 정보
- CAS
252893-56-4- 표준 SMILES
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(=O)OC)CC[C@@H]12- InChIKey
SXMBWQVJAZZKQP-DQKQVHDDSA-N- 분자식
- C32H54O4Si
- 평균 분자량
- 530.9 g/mol
- 단동위원소 질량
- 530.37913673
이름 및 식별자
- 우선 이름
- CID 131668309
- IUPAC
- methyl (2R,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyhexanoate
- 영어명
- (3β,5Z,7E,24R)-3-[[(1,1-DiMethylethyl)diMethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester
- 분자식
- C32H54O4Si
- 분자량
- 530.86
이름 및 동의어
252893-56-4(3beta,5Z,7E,24R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-trieneMethyl (2R,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyhexanoate(3beta,5Z,7E,24R)-3-[[(1,1-DiMethylethyl)diMethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester(3?,5Z,7E,24R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester(32,5Z,7E,24R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester(3β,5Z,7E,24R)-3-[[(1,1-DiMethylethyl)diMethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester(3β,5Z,7E,24R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester, CAS 252893-56-41H-Indene-1-pentanoic acid, 4-[(2Z)-2-[(5S)-5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylenecyclohexylidene]ethylidene]octahydro-α-hydroxy-δ,7a-dimethyl-, methyl ester, (αR,δR,1R,3aS,4E,7aR)-
데이터베이스 식별자
- CAS
252893-56-4- PubChem CID
- 131668309
물성
구조 계산 물성보충 중
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 895
물리화학적 성질
- 끓는 점
- 573.2 · 573.2±40.0 °C(Predicted)
- 밀도
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- 저장 조건
- -86 °C · -86°C Freezer
- 산도 계수 (pKa)
- 12.99 · 12.99±0.20(Predicted)
화학 및 산업
응용 분야
용도(3β,5Z,7E,24R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-24-hydroxy-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester is an intermediate in the synthesis of Secalciferol (S211500), metabolite of Vitamin D, a possible anti-inflammatory steroid.
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