Cas no 29475-05-6 (Ergotaman-3',6',18-trione,2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'a)- (9CI))
29475-05-6 structure
Product Name:Ergotaman-3',6',18-trione,2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'a)- (9CI)
CAS No:29475-05-6
MF:C31H39N5O5
MW:561.671867609024
CID:277128
PubChem ID:161635
Update Time:2025-04-19
Ergotaman-3',6',18-trione,2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'a)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Ergotaman-3',6',18-trione,2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'a)- (9CI)
- 2'-Ethyl-12'-hydroxy-5'α-(2-methylpropyl)ergotaman-3',6',18-trione
- Ergoptin
- (6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'-alpha)-
- alpha-Ergoptine
- 29475-05-6
- Ergoptine
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- Inchi： 1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24-,25+,30-,31+/m1/s1
- InChI Key： JFRCRHHCXKEHBW-YKAZNSBZSA-N
- SMILES： O1[C@](CC)(C(N2[C@H](CC(C)C)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)=O
Computed Properties
- Exact Mass: 561.29511936g/mol
- Monoisotopic Mass: 561.29511936g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 41
- Rotatable Bond Count: 5
- Complexity: 1160
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 118?2
Ergotaman-3',6',18-trione,2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'a)- (9CI) Related Literature
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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2. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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