기본 정보
- CAS
10538-66-6- 표준 SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C- InChIKey
PMCNWQOSYVVSNW-YPFJJNLTSA-N- 분자식
- C25H38O5
- 평균 분자량
- 418.6 g/mol
이름 및 식별자
- 우선 이름
- 7,12 Diketolithocholic acid methyl ester
- IUPAC
- methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
- 영어명
- 5-beta-Cholanic acid-3-alpha-ol-7,12-dione methyl ester
- 분자식
- C25H38O5
- 분자량
- 418.57
이름 및 동의어
10538-66-67,12 Diketolithocholic acid methyl ester(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl estermethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoatemethyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoateAllocholic Acid Impurity 3SCHEMBL15537933CS-M3304KAA53866MFCD00271387AKOS037650568CS-14994
이름 더 보기
Cholic Acid Impurity 64Allocholic Acid Impurity 157,12-DIKETOLITHOCHOLIC ACID METHYL ESTER5-beta-Cholanic acid-3-alpha-ol-7,12-dione methyl esterCholan-24-oic acid, 3-hydroxy-7,12-dioxo-, methyl ester, (3α,5β)-
(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoicacidmethylestermethyl (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 80.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 731
물리화학적 성질
- 녹는점
- 155 · 155-156 °C
- 끓는 점
- 538.423 · 538.423±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.134 · 1.134±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 14.993 · 14.993±0.70(predicted)
화학 및 산업
공급사20 곳
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
坛墨质检科技股份有限公司19850211281 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
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