(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
기본 정보
- CAS
112849-14-6- 표준 SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
NQHWMFGCRBTMOO-DWCMLEBJSA-N- 분자식
- C27H42O3
- 평균 분자량
- 414.6 g/mol
- 단동위원소 질량
- 414.3133952
이름 및 식별자
- 우선 이름
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-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,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 영어명
- (24S)-MC 976
- 분자식
- C27H42O3
- 분자량
- 414.62
이름 및 동의어
(24S)-MC 976112849-14-6(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol(3S)-2-Calcipotriene ?-IsomerCalcipotriol - Impurity Eorb1707006DTXSID50856155HY-15267BAKOS040742107CS-1245IC177717MS-27183
이름 더 보기
rac-(5Z,7E,22E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19)-triene-1a,3b,24-triol(1alpha,3beta,5Z,7E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19)-triene-1,3,24-triol9,10-Secochola-5,7,10(19)-triene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5Z,7E,24S)- (9CI)
T16023L2CALCIPOTRIOL IMPURITY E [EP IMPURITY]Q2727186196516X6183CALCIPOTRIOL MONOHYDRATE IMPURITY E [EP IMPURITY](1S,3R,5Z,7E,24S)-26,27-Cyclo-9,10-secocholesta-5,7,10-triene-1,3,24-triol(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-butyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diolRAC-(5Z,7E,24S)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.,24-TRIOL
데이터베이스 식별자
- CAS
112849-14-6- PubChem CID
- 71576665
- DTXSID
DTXSID50856155- UNII
- 96516X6183
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 60.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 703
물리화학적 성질
- 끓는 점
- 578 · 578.0±50.0 °C(Predicted)
- 밀도
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C,unstable · Store at -20°C,unstable in solution, ready to use.
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 14 · 14.00±0.40(Predicted)
- 색상
- Off-white to yellow
화학 및 산업
응용 분야
용도(24S)-MC 976 is derived from Calcipotriene (C144200), which is an antipsoriatic. A vitamin D3 analogue with low calcemic activity.
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