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ACTIVE PHARMA INGREDIENTS

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Also known as: 1370003-76-1, Yk-11, Yk11, Z9748j6b0r, (17alpha,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic acid methyl ester, (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylic acid methyl ester

Molecular Formula

C₂₅H₃₄O₆

Molecular Weight

430.5 g/mol

InChI Key

KCQHQCDHFVGNMK-PQUNLUOYSA-N

FDA UNII

Z9748J6B0R

1 2D Structure

YK-11

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2E)-2-[(8R,9S,10R,13S,14S,17S)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate

2.1.2 InChI

InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1

2.1.3 InChI Key

KCQHQCDHFVGNMK-PQUNLUOYSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC24C(=CC(=O)OC)OC(O4)(C)OC)CCC5=CC(=O)CCC35

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24/C(=C\C(=O)OC)/OC(O4)(C)OC)CCC5=CC(=O)CC[C@H]35

2.2 Other Identifiers

2.2.1 UNII

Z9748J6B0R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

2. Yk11 Cpd

2.3.2 Depositor-Supplied Synonyms

1. 1370003-76-1

2. Yk-11

3. Yk11

4. Z9748j6b0r

5. (17alpha,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

6. (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

7. 19-norpregna-4,20-diene-21-carboxylic Acid, 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-, Methyl Ester, (17alpha,20e)-

8. Yk11 Cpd

9. Unii-z9748j6b0r

10. Ex-a727

11. Dtxsid301107018

12. Methyl (e)-2-((8r,9s,10r,13s,14s,17r)-2'-methoxy-2',13-dimethyl-3-oxo-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxolan]-5'-ylidene)acetate

13. Vec00376

14. A872746

15. A937565

16. Q27295178

17. (17.alpha.,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

18. 19-norpregna-4,20-diene-21-carboxylic Acid, 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-, Methyl Ester, (17.alpha.,20e)-

19. Methyl (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate

2.4 Create Date

2016-05-29

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₄O₆
Molecular Weight	430.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	430.23553880 g/mol
Monoisotopic Mass	430.23553880 g/mol
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1