Global sales information of DSSTox_CID_31519 with Finished Drug Prices obtained from US Medicaid's National Average Drug Acquisition Cost

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GLOBAL SALES INFORMATION

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Chemistry

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Also known as: Dsstox_cid_31519, Dsstox_rid_97404, Dsstox_gsid_57730, Schembl518228, Chembl3184850, Dtxsid2057730
Molecular Formula
C22H32O2
Molecular Weight
328.5  g/mol
InChI Key
IUWKNLFTJBHTSD-QIKJAYGVSA-N

Promestriene
1 2D Structure

Promestriene

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
2.1.2 InChI
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1
2.1.3 InChI Key
IUWKNLFTJBHTSD-QIKJAYGVSA-N
2.1.4 Canonical SMILES
CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C
2.1.5 Isomeric SMILES
CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Dsstox_cid_31519

2. Dsstox_rid_97404

3. Dsstox_gsid_57730

4. Schembl518228

5. Chembl3184850

6. Dtxsid2057730

7. Tox21_113830

8. Akos026750139

9. Ncgc00253710-01

10. Cas-39219-28-8

11. A824465

12. Q7249713

13. 17(b)-17-methoxy-3-propoxy-estra-1,3,5(10)-triene

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 328.5 g/mol
Molecular Formula C22H32O2
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass328.240230259 g/mol
Monoisotopic Mass328.240230259 g/mol
Topological Polar Surface Area18.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity436
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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