Cas no 101241-19-4 (Orthenine)
Orthenine structure
Product Name:Orthenine
CAS No:101241-19-4
MF:C58H88O19
MW:1089.30794048309
CID:149471
PubChem ID:6442531
Update Time:2024-03-01
Orthenine Chemical and Physical Properties
Names and Identifiers
-
- LogP
- 4)-2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl-(1®
- 4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-, 12-[(2E)-3-phenyl-2-propenoate], (3b,12b,14b,17a,20S)- (9CI)
- 4)-O-2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl-(1®
- Orthenine
- 101241-19-4
-
- Inchi： 1S/C58H88O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-35,38-44,46-53,59,61-64H,20-30H2,1-11H3/b18-17+
- InChI Key： CIURCETXWIFBSY-ISLYRVAYSA-N
- SMILES： OC12CCC(C(C)O)(C1(C)C(CC1C3(C)CCC(CC3=CCC21O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)O)OC)OC)OC)OC)OC(/C=C/C1C=CC=CC=1)=O)O
Computed Properties
- Exact Mass: 1088.59198057g/mol
- Monoisotopic Mass: 1088.59198057g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 19
- Heavy Atom Count: 77
- Rotatable Bond Count: 17
- Complexity: 2060
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 25
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 238
- XLogP3: 4
Orthenine Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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