Cas no 26540-72-7 (15β-(Acetyloxy)-13,20-epoxy-3,11β,12α-trihydroxy-2,16-dioxopicrasan-21-oic acid methyl ester)
26540-72-7 structure
Product Name:15β-(Acetyloxy)-13,20-epoxy-3,11β,12α-trihydroxy-2,16-dioxopicrasan-21-oic acid methyl ester
CAS No:26540-72-7
MF:C23H30O11
MW:482.477708339691
CID:275707
Update Time:2023-11-19
15β-(Acetyloxy)-13,20-epoxy-3,11β,12α-trihydroxy-2,16-dioxopicrasan-21-oic acid methyl ester Chemical and Physical Properties
Names and Identifiers
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- Picrasan-21-oic acid,15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester,15-acetate, (11b,12a,15b)- (9CI)
- 15β-(Acetyloxy)-13,20-epoxy-3,11β,12α-trihydroxy-2,16-dioxopicrasan-21-oic acid methyl ester
- 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran,picrasan-21-oic acid deriv.
- 2H-3,11cb-(Epoxymethano)phenanthro[10,1-bc]pyran-3a(1H)-carboxylic acid, 3a,4,5,6ab,7,7aa,8,9,10,11,11a,11ba-dodecahydro-1b,2a,4b,9-tetrahydroxy-8,11ab-dimethyl-5,10-dioxo-, methylester, 4-acetate (8CI)
- Bruceine B, dihydro-
- Dihydrobruceine B
- CID 101600139
- Picrasan-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, 15-acetate, (11β,12α,15β)- (9CI)
-
- Inchi： 1S/C23H30O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12-18,26-28H,5-7H2,1-4H3/t8-,10-,12+,13?,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
- InChI Key： NDDFRFSLRCNKKG-LNLPDNRRSA-N
- SMILES： O1C[C@@]23[C@H]4C[C@H]5[C@H](C)C(C(C[C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(C)=O)O)O)=O)O
Computed Properties
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 34
- Rotatable Bond Count: 4
- Complexity: 965
- XLogP3: -0.5
- Topological Polar Surface Area: 166
15β-(Acetyloxy)-13,20-epoxy-3,11β,12α-trihydroxy-2,16-dioxopicrasan-21-oic acid methyl ester Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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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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