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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 86679-33-6, Levonorgestrel butanoate, L929cbb126, 13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one butyrate, Einecs 289-270-0, Unii-l929cbb126

Molecular Formula

C₂₅H₃₄O₃

Molecular Weight

382.5 g/mol

InChI Key

GPKLGCALNRZIDS-AYEDEZQKSA-N

FDA UNII

L929CBB126

1 2D Structure

Levonorgestrel Butyrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate

2.1.2 InChI

InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3/t19-,20+,21+,22-,24-,25-/m0/s1

2.1.3 InChI Key

GPKLGCALNRZIDS-AYEDEZQKSA-N

2.1.4 Canonical SMILES

CCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CC)C#C

2.1.5 Isomeric SMILES

CCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)CC)C#C

2.2 Other Identifiers

2.2.1 UNII

L929CBB126

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Levonorgestrel Butanoate

2.3.2 Depositor-Supplied Synonyms

1. 86679-33-6

2. Levonorgestrel Butanoate

3. L929cbb126

4. 13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one Butyrate

5. Einecs 289-270-0

6. Unii-l929cbb126

7. Schembl5078825

8. Dtxsid801166916

9. [(8r,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] Butanoate

10. Q27282852

11. (17alpha)-13-ethyl-17-(1-oxobutoxy)-18,19-dinorpregn-4-en-20-yn-3-one

12. 13-ethyl-17.alpha.-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one Butyrate

13. 18,19-dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-(1-oxobutoxy)-, (17.alpha.)-

14. (8r,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta(a)phenanthren-17-yl Butyrate

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₄O₃
Molecular Weight	382.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	382.25079494 g/mol
Monoisotopic Mass	382.25079494 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	740
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1