Cas no 78806-74-3 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI))
![Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI) structure](https://ossimg.kuujia.com/scimg/79000/78806-74-3x500.png)
78806-74-3 structure
Product Name:Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI)
CAS No:78806-74-3
MF:C28H36O9
MW:516.580049514771
CID:578752
PubChem ID:78759277
Update Time:2025-04-19
Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI)
- 11beta,21-Dihydroxy-16alpha,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-(hydrogen succinate)
- EINECS 278-985-3
- 78806-74-3
-
- Inchi： 1S/C28H36O9/c1-25(2)36-21-12-18-17-6-5-15-11-16(29)9-10-26(15,3)24(17)19(30)13-27(18,4)28(21,37-25)20(31)14-35-23(34)8-7-22(32)33/h9-11,17-19,21,24,30H,5-8,12-14H2,1-4H3,(H,32,33)/t17-,18-,19-,21+,24+,26-,27-,28+/m0/s1
- InChI Key： XTKYHRGYNINDLM-CMACCXCGSA-N
- SMILES： O1C(C)(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(C=C[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]12C(COC(CCC(=O)O)=O)=O)O)=O
Computed Properties
- Exact Mass: 516.23593272g/mol
- Monoisotopic Mass: 516.23593272g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 37
- Rotatable Bond Count: 7
- Complexity: 1100
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 136?2
Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI) Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
78806-74-3 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)- (9CI)) Related Products
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