Cas no 88841-41-2 (Hetisan-2-one, 11-(benzoyloxy)-13,15-dihydroxy-, (11α,13R,15β)- (9CI))
88841-41-2 structure
Product Name:Hetisan-2-one, 11-(benzoyloxy)-13,15-dihydroxy-, (11α,13R,15β)- (9CI)
CAS No:88841-41-2
MF:C27H29NO5
MW:447.522867918015
CID:730965
Update Time:2024-03-01
Hetisan-2-one, 11-(benzoyloxy)-13,15-dihydroxy-, (11α,13R,15β)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Hetisan-2-one,11-(benzoyloxy)-13,15-dihydroxy-, (11a,13R,15b)- (9CI)
- Cardiopetamine
- CID 101933335
- Hetisan-2-one, 11-(benzoyloxy)-13,15-dihydroxy-, (11α,13R,15β)- (9CI)
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- Inchi： 1S/C27H29NO5/c1-12-16-18(30)17-22-27-9-14(29)8-25(2)11-28(22)15(20(25)27)10-26(17,23(12)31)21(27)19(16)33-24(32)13-6-4-3-5-7-13/h3-7,15-23,30-31H,1,8-11H2,2H3/t15-,16-,17+,18-,19+,20+,21+,22+,23+,25-,26+,27-/m0/s1
- InChI Key： JLPNEAKFLNGJNM-HVBPDPATSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)[C@@H]1[C@H]2C(=C)[C@H]([C@@]34C[C@H]5[C@@H]6[C@@]7(C)CC(C[C@]6([C@@H]31)[C@@H]([C@H]4[C@H]2O)N5C7)=O)O
Computed Properties
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 33
- Rotatable Bond Count: 3
- Complexity: 1000
- Topological Polar Surface Area: 87.1
- XLogP3: 0.409
Experimental Properties
- Density: 1.47±0.1 g/cm3(Predicted)
- pka: 13.60±0.70(Predicted)
Hetisan-2-one, 11-(benzoyloxy)-13,15-dihydroxy-, (11α,13R,15β)- (9CI) Related Literature
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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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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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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