4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-三羟基-10,13-二甲基十六氢-1H-环戊[a]菲-17-基)呋喃-2(5H)-酮

CAS 545-26-6 MFCD00021174

化学结构图

545-26-6
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O

化学属性

Mol. FormulaC23 H34 O5
Mol. Weight390.52
Melting PointNo Data Available
Boiling Point
Flash Point-

别名和识别编码

Chemical Name4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
Synonym 16-beta-Hydroxydigitoxigenin 16β-Hydroxydigitoxigenin 3β,14,16β,21-Tetrahydroxy-20(22)-norcholenic acid lactone 3β,14,16β-Trihydroxy-5β,20(22)-cardenolide 5β,20(22)-Cardenolide-3β,14,16β-triol 3-beta,14,16-Trioxy-digen-(20:22)-olid 3-beta,14,16-Trioxycarden-(20:22)-olid 3-β,14,16-β-trihydroxy-5-β,14-β-card-20(22)-enolide Anhydrogitaligenin Bigitaligenin Card-20(22)-enolide, 3,14,16-trihydroxy-, (3-beta,5-beta,16-beta)- Card-20(22)-enolide, 3,14,16-trihydroxy-, (3β,5β,16β)- Cardogenen-(20:22)-triol-(3-beta,14,16) Delta(20,22)-2,14,16,21-tetrahydroxynorcholenic acid lactone Gitoxigenin {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
MDL Number-
CAS Number545-26-6
Beilstein Registry Number0096483
EC Number208-886-2
PubChem Substance ID348482
Chemical Name Translation4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-三羟基-10,13-二甲基十六氢-1H-环戊[a]菲-17-基)呋喃-2(5H)-酮
Canonical SMILES-
InChIInChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1
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分类

  • {uni_hamburg}
  • {SNA} Biochemicals and Reagents, Conjugates, Lipids, Sterol Lipids
  • {SNA} Biochemicals and Reagents, Conjugates, Sterol Lipids, 脂类

相关文献及参考

  • Short: III/5b Title: Structure Data of Organic Crystals: C 14 ... C 120 Author: Schudt, E.; Weitz, G. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: III/5b Year: 1971 ISBN: 3-540-05177-5 ISBN: 978-3-540-05177-0 Internet Resource: DOI:10.1007/b19970 RefComment: XXI, 736 pages, and VII, 890 pages. Hardcover Abstract: Volume III/5 offers a compitation as complete as possible of the space groups and lattice con-stants of all crystals which have been studied by means of X-rays, neutron and electron diffraction.
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

GHS Symbol
WGK Germany3
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P310
  • P302+P352
  • P304+P340
  • P311 Call a POISON CENTER or doctor/physician. 呼叫解毒中心或医生/医师。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H331 Toxic if inhaled 吸入中毒
RTECSFH5391000
Signal word Danger
Personal Protective Equipment Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Safety Statements
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
Hazard Codes T
Risk Statements
  • R23/24/25 Toxic by inhalation, in contact with skin and if swallowed 吸入，皮肤接触及吞食都有毒
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Parenteral
SPECIES OBSERVED        : Bird - pigeon
DOSE/DURATION           : 5400 ug/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CPBTAL Chemical and Pharmaceutical Bulletin.  (Japan Pub. Trading Co., USA,
   1255 Howard St., San Francisco, CA 94103)  V.6-    1958-
   Volume(issue)/page/year: 8,18,1960

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Mammal - cat
DOSE/DURATION           : 3 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMPCAS Journal of Medicinal and Pharmaceutical Chemistry.  (Washington, DC)
   V.1-5, 1959-62.  For publisher information, see JMCMAR.
   Volume(issue)/page/year: 5,988,1962

Storage condition N/A N/A℃ No Data Available

系列性分类

  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. G - Alphabetic
  1. Life Science 生命科学
  2. Biochemicals and Reagents 生化试剂
  3. Lipids - Biochemicals and Reagents
  4. Sterol Lipids - Lipids
  5. Conjugates - Sterol Lipids
  1. Life Science 生命科学
  2. Biochemicals and Reagents 生化试剂
  3. Lipids - Biochemicals and Reagents
  4. Sterol Lipids - Lipids
  5. Conjugates - Sterol Lipids

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