CAS 3962-66-1

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BUILDING BLOCK

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Also known as: 3962-66-1, 19-norandrost-5(10)-ene-3,17-dione, 19-nor-5(10)-androstene-3,17-dione, 2bh05a59tg, 19-nor-androst-5(10)-ene-3,17-dione, Oestr-5(10)-ene-3,17-dione

Molecular Formula

C₁₈H₂₄O₂

Molecular Weight

272.4 g/mol

InChI Key

RORYLAUXKSWMQL-CBZIJGRNSA-N

FDA UNII

2BH05A59TG

1 2D Structure

CAS 3962-66-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,13S,14S)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

2.1.2 InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1

2.1.3 InChI Key

RORYLAUXKSWMQL-CBZIJGRNSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CCC4=C3CCC(=O)C4

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC(=O)C4

2.2 Other Identifiers

2.2.1 UNII

2BH05A59TG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3962-66-1

2. 19-norandrost-5(10)-ene-3,17-dione

3. 19-nor-5(10)-androstene-3,17-dione

4. 2bh05a59tg

5. 19-nor-androst-5(10)-ene-3,17-dione

6. Oestr-5(10)-ene-3,17-dione

7. Einecs 223-564-1

8. Unii-2bh05a59tg

9. Schembl2767885

10. Dtxsid30960224

11. Zinc6067837

12. Mfcd00271641

13. Akos015896290

14. Gs-6093

15. H10480

16. 962n661

17. Q-102803

18. 19-nor-5(10)-androstene-3,17-dione (sex Hormone Intermediate)

19. (1s,10r,11s,15s)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-ene-5,14-dione

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄O₂
Molecular Weight	272.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	272.177630004 g/mol
Monoisotopic Mass	272.177630004 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1