Cas no 107021-10-3 (Bis(deacyl)bryostatin 1; 20-O-(2E,4E-Octadienoyl), 7-butanoyl)
107021-10-3 structure
Product Name:Bis(deacyl)bryostatin 1; 20-O-(2E,4E-Octadienoyl), 7-butanoyl
CAS No:107021-10-3
MF:C49H72O17
MW:933.085797309875
CID:893851
Update Time:2024-02-29
Bis(deacyl)bryostatin 1; 20-O-(2E,4E-Octadienoyl), 7-butanoyl Chemical and Physical Properties
Names and Identifiers
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- 2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-25-(1-oxobutoxy)-18,27,28,29-tetraoxatetracyclo21.3.1.13,7.111,15nonacos-8-
- 2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-m
- 2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-25-(1-oxobutoxy)-18,
- CID 101047677
- Bis(deacyl)bryostatin 1; 20-O-(2E,4E-Octadienoyl), 7-butanoyl
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- Inchi： 1S/C49H72O17/c1-10-12-13-14-15-17-41(53)63-39-28-36-25-33(51)26-44(56)62-38(30(3)50)27-35-23-32(24-43(55)60-9)45(64-40(52)16-11-2)49(58,66-35)46(4,5)19-18-34-20-31(22-42(54)59-8)21-37(61-34)29-48(57,65-36)47(39,6)7/h13-15,17-19,22,24,30,33-39,45,50-51,57-58H,10-12,16,20-21,23,25-29H2,1-9H3/b14-13+,17-15+,19-18-,31-22+,32-24+/t30-,33-,34+,35+,36-,37+,38-,39+,45+,48+,49-/m1/s1
- InChI Key： COOSZPGTIWIMFO-VNHIJQHNSA-N
- SMILES： O1[C@@H]2C[C@H](CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)/[C@@H]([C@@](C(C)(C)C=C[C@H]4C/C(=C\C(=O)OC)/C[C@@H](C[C@]1(C(C)(C)[C@H](C2)OC(/C=C/C=C/CCC)=O)O)O4)(O)O3)OC(CCC)=O)O |c:26|
Computed Properties
- Exact Mass: 932.477
- Monoisotopic Mass: 932.477
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 66
- Rotatable Bond Count: 15
- Complexity: 1860
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 5
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 240
Bis(deacyl)bryostatin 1; 20-O-(2E,4E-Octadienoyl), 7-butanoyl Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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