Cas no 53663-02-8 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
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- 13,20-Epoxy-2,11β,12α-trihydroxy-15β-[[2-(1-hydroxyethyl)-3-methyl-1-oxo-2-butenyl]oxy]-3,16-dioxopicrasa-1,4-dien-21-oic acid methyl ester
- NSC238180
- NSC-238180
- DTXSID40311122
- DEHYDROBRUCEANTOL
- 53663-02-8
-
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- Inchi： 1S/C28O12/c1-10(2)16(12(4)29)23(34)40-19-21-27-9-38-28(21,25(36)37-6)22(33)18(32)20(27)26(5)8-14(30)17(31)11(3)13(26)7-15(27)39-24(19)35
- InChI Key： IJWPKHOLQGXDOO-UHFFFAOYSA-N
- SMILES： [C]OC(C12[C]([O])[C]([O])[C]3C4([C]([C]C5C3([C])[C]=C([O])C(=O)C=5[C])OC(=O)[C](OC(/C(=C(\[C])/[C])/[C]([O])[C])=O)[C]41)[C]O2)=O |^1:0,4,5,6,7,8,10,14,15,17,21,25,30,31,32,33,34,36,^4:11,37|
Computed Properties
- Exact Mass: 562.20502652g/mol
- Monoisotopic Mass: 562.20502652g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 40
- Rotatable Bond Count: 6
- Complexity: 1310
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 10
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1
- Topological Polar Surface Area: 186?2
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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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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