Cas no 97415-41-3 (5'-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman)
97415-41-3 structure
Product Name:5'-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
CAS No:97415-41-3
MF:C32H41N5O5
MW:575.698447942734
CID:1988707
PubChem ID:176635
Update Time:2024-03-01
5'-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman Chemical and Physical Properties
Names and Identifiers
-
- 5'-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
- DTXSID10913930
- 5'-epi-beta-Ergocryptine
- 97415-41-3
- N-[5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid
-
- Inchi： 1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27?,31-,32+/m1/s1
- InChI Key： YYWXOXLDOMRDHW-NRPQWYGASA-N
- SMILES： O1[C@](C(C)C)(C(N2C(C(C)CC)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: 575.311
- Monoisotopic Mass: 575.311
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 42
- Rotatable Bond Count: 5
- Complexity: 1190
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 118?2
Experimental Properties
- Density: 1.38
- Boiling Point: 861.5°C at 760 mmHg
- Flash Point: 474.8°C
- Refractive Index: 1.68
5'-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman Related Literature
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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5. An amorphous lanthanum–iridium solid solution with an open structure for efficient water splitting?Wei Sun,Chenglong Ma,Xinlong Tian,Jianjun Liao,Ji Yang,Chengjun Ge,Weiwei Huang J. Mater. Chem. A, 2020,8, 12518-12525
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