Cas no 156957-21-0 (Acnistin G)
Acnistin G structure
Product Name:Acnistin G
CAS No:156957-21-0
MF:C28H40O6
MW:472.613609313965
CID:163273
Update Time:2024-03-01
Acnistin G Chemical and Physical Properties
Names and Identifiers
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- 2-Oxabicyclo[3.2.1]octan-3-one,7-[(5b,6b,17b)-5,6-epoxy-17-hydroxy-1-oxoandrostan-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)- (9CI)
- 2-Oxabicyclo[3.2.1]octan-3-one,7-[(5b,6b,17b)-5,6-epoxy-17-hydroxy-1-oxoandrostan-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S
- Acnistin G
- Androstan-1-one,5,6-epoxy-17-hydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl)-,[5b,6b,17b,17(1R,4R,5R,7S)]-
- CID 101666190
- 2-Oxabicyclo[3.2.1]octan-3-one, 7-[(5β,6β,17β)-5,6-epoxy-17-hydroxy-1-oxoandrostan-17-yl]-4-hydroxy-4,5-dimethyl-, (1R,4R,5R,7S)- (9CI)
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- Inchi： 1S/C28H40O6/c1-23-13-18(19(14-23)33-22(30)26(23,4)31)27(32)11-8-16-15-12-21-28(34-21)9-5-6-20(29)25(28,3)17(15)7-10-24(16,27)2/h15-19,21,31-32H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,21+,23+,24-,25-,26-,27+,28+/m0/s1
- InChI Key： PFSSPHXISVKZBM-RNDHMNKTSA-N
- SMILES： O1[C@@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@](CC[C@@H]34)([C@@H]3[C@H]4C[C@](C)([C@](C)(C(=O)O4)O)C3)O)[C@@]3(C)C(CCC[C@]132)=O
Computed Properties
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 34
- Rotatable Bond Count: 1
- Complexity: 995
- Topological Polar Surface Area: 96.4
Experimental Properties
- Density: 1.30±0.1 g/cm3(Predicted)
- Boiling Point: 620.0±55.0 °C(Predicted)
- pka: 12.94±0.60(Predicted)
Acnistin G Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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