Cas no 81127-16-4 (thapsivillosin A)
thapsivillosin A structure
Product Name:thapsivillosin A
thapsivillosin A Chemical and Physical Properties
Names and Identifiers
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- 2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methyl-1-oxo-2-butenyl)oxy]-2-oxoazuleno[4,5-b]furan-7,8-diylester, (2Z,2'Z)- (9CI)
- 2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methyl-1-oxo-2-butenyl)oxy]-2-oxoazuleno[4,5-b]furan-7,8-diyl
- thapsivillosin A
- CID 101682978
- 2-Butenoic acid, 2-methyl-, (3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methyl-1-oxo-2-butenyl)oxy]-2-oxoazuleno[4,5-b]furan-7,8-diyl ester, (2Z,2'Z)- (9CI)
- 81127-16-4
- SCHEMBL21675306
- 2-Butenoic acid, 2-methyl- 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((3-methyl-1-oxo-2-butenyl)oxy)-2-oxoazuleno(4,5-b)furan-7,8-diyl ester, (3R-(3alpha,3abeta,4alpha,6beta,7beta(Z),8alpha(Z),9balpha))-
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- Inchi： 1S/C32H42O12/c1-11-16(5)27(35)41-24-18(7)22-23(25(24)42-28(36)17(6)12-2)30(9,44-19(8)33)14-20(40-21(34)13-15(3)4)32(39)26(22)43-29(37)31(32,10)38/h11-13,20,23-26,38-39H,14H2,1-10H3/b16-11-,17-12-/t20-,23+,24-,25-,26-,30-,31+,32+/m1/s1
- InChI Key： LWNKGMGHTUCOSK-VEGRBQHTSA-N
- SMILES： O1C([C@@](C)([C@@]2([C@@H](C[C@](C)([C@@H]3[C@H]([C@@H](C(C)=C3[C@@H]12)OC(/C(=C\C)/C)=O)OC(/C(=C\C)/C)=O)OC(C)=O)OC(/C=C(\C)/C)=O)O)O)=O
Computed Properties
- Exact Mass: 618.26762677g/mol
- Monoisotopic Mass: 618.26762677g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 44
- Rotatable Bond Count: 11
- Complexity: 1380
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.4
- Topological Polar Surface Area: 172
Experimental Properties
- Density: 1.28±0.1 g/cm3(Predicted)
- Boiling Point: 675.4±55.0 °C(Predicted)
- pka: 10.54±0.70(Predicted)
thapsivillosin A Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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