Cas no 465-12-3 (3α,11α,14-Trihydroxy-5β-card-20(22)-enolide)
465-12-3 structure
Product Name:3α,11α,14-Trihydroxy-5β-card-20(22)-enolide
CAS No:465-12-3
MF:C23H34O5
MW:390.513067722321
CID:1517364
PubChem ID:91809623
Update Time:2024-02-29
3α,11α,14-Trihydroxy-5β-card-20(22)-enolide Chemical and Physical Properties
Names and Identifiers
-
- (3alpha,5beta,8xi,9xi,11alpha)-3,11,14-trihydroxycard-20(22)-enolide
- 3α,11α,14-Trihydroxy-5β-card-20(22)-enolide
- 3-Episarmentogenin
-
- Inchi： 1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18-,20-,21+,22-,23+/m1/s1
- InChI Key： FLMSQRUGSHIKCT-VLRKFSHQSA-N
- SMILES： O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)C[C@H]([C@@H]1[C@@]3(C)CC[C@H](C[C@H]3CC[C@@H]21)O)O
Computed Properties
- Exact Mass: 390.24062418g/mol
- Monoisotopic Mass: 390.24062418g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 28
- Rotatable Bond Count: 1
- Complexity: 718
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 87?2
3α,11α,14-Trihydroxy-5β-card-20(22)-enolide Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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