4-Nitroestrone 3-Methyl Ether

Synopsis, Chemistry

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Also known as: 14846-62-9, Chembl43326, G484l3u0o2, Nsc321803, Nsc-321803, Estra-1,3,5(10)-trien-17-one, 3-methoxy-4-nitro-

Molecular Formula

C₁₉H₂₃NO₄

Molecular Weight

329.4 g/mol

InChI Key

QDFCXLJPTBSDPF-BFDPJXHCSA-N

FDA UNII

G484L3U0O2

4-Nitroestrone 3-Methyl Ether is a synthetic derivative of estradiol. 4-nitroestrone 3-methyl ether inhibits estrogen sulfotransferase (EST), a progesterone-induced secretory endometrial enzyme which affects estrogen receptor levels. This agent has been shown to be an effective growth inhibitor of some chemically induced animal mammary tumors. (NCI04)

1 2D Structure

4-Nitroestrone 3-Methyl Ether

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,13S,14S)-3-methoxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

2.1.2 InChI

InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

2.1.3 InChI Key

QDFCXLJPTBSDPF-BFDPJXHCSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC

2.2 Other Identifiers

2.2.1 UNII

G484L3U0O2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14846-62-9

2. Chembl43326

3. G484l3u0o2

4. Nsc321803

5. Nsc-321803

6. Estra-1,3,5(10)-trien-17-one, 3-methoxy-4-nitro-

7. 3-methoxy-4-nitro-estra-1,3,5(10)-trien-17-one

8. Nsc 321803

9. (8r,9s,13s,14s)-3-methoxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one

10. Unii-g484l3u0o2

11. Schembl9362693

12. Dtxsid90163991

13. Zinc3780812

14. Bdbm50028411

15. Nci-321803

16. Nci60_002792

17. 3-methoxy-4-nitro-1,3,5(10)-estratrien-17-one

18. Estra-1,5[10]-trien-17-one, 3-methoxy-4-nitro-

19. Q27896339

20. 3-methoxy-13-methyl-4-nitro-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃NO₄
Molecular Weight	329.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	329.16270821 g/mol
Monoisotopic Mass	329.16270821 g/mol
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	544
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