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Also known as: Endrysone, 35100-44-8, Endrysone [usan], Endrisone [inn], 1qz096eief, (6s,8s,9s,10r,11s,13s,14s,17s)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Molecular Formula

C₂₂H₃₀O₃

Molecular Weight

342.5 g/mol

InChI Key

VDNZZIYSCXESNI-ILSZZQPISA-N

FDA UNII

1QZ096EIEF

1 2D Structure

Endrysone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

2.1.3 InChI Key

VDNZZIYSCXESNI-ILSZZQPISA-N

2.1.4 Canonical SMILES

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)C(=O)C

2.1.5 Isomeric SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)C(=O)C

2.2 Other Identifiers

2.2.1 UNII

1QZ096EIEF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Endrysone

2. 35100-44-8

3. Endrysone [usan]

4. Endrisone [inn]

5. 1qz096eief

6. (6s,8s,9s,10r,11s,13s,14s,17s)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

7. Endrisona

8. Endrisonum

9. Endrisona [spanish]

10. Endrisonum [inn-latin]

11. Endrisona [inn-spanish]

12. Unii-1qz096eief

13. Aldrisone

14. Einecs 252-362-6

15. Endrysone (usan/inn)

16. Endrisone [mart.]

17. Schembl43713

18. Chembl2104631

19. 11beta-hydroxy-6alpha-methylpregna-1,4-diene-3,20-dione

20. Dtxsid401043364

21. Zinc4213110

22. Pregna-1,4-diene-3,20-dione, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-

23. D03995

24. Q27252771

25. 11.beta.-hydroxy-6.alpha.-methylpregna-1,4-diene-3,20-dione

26. Pregna-1,4-diene-3,20-dione, 11-hydroxy-6-methyl-, (6alpha,11beta)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀O₃
Molecular Weight	342.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	342.21949481 g/mol
Monoisotopic Mass	342.21949481 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	689
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1