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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Cortexone m, Percorten m, Percorten pivalate, Doc pivalate, Nsc-95278, 3,20-dioxopregn-4-en-21-yl pivalate

Molecular Formula

C₂₆H₃₈O₄

Molecular Weight

414.6 g/mol

InChI Key

VVOIQBFMTVCINR-UHFFFAOYSA-N

1 2D Structure

Percorten

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3

2.1.3 InChI Key

VVOIQBFMTVCINR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cortexone M

2. Percorten M

3. Percorten Pivalate

4. Doc Pivalate

5. Nsc-95278

6. 3,20-dioxopregn-4-en-21-yl Pivalate

7. Ncgc00159355-02

8. Oprea1_314142

9. Chembl1401691

10. Dtxsid30859543

11. Nsc95278

12. Akos001581616

13. Db-056466

14. Ft-0603102

15. Sr-01000883937

16. Pregn-4-ene-3, 21-(2,2-dimethyl-1-oxopropoxy)-

17. Sr-01000883937-1

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₈O₄
Molecular Weight	414.6 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	414.27700969 g/mol
Monoisotopic Mass	414.27700969 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	787
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1