DSSTox_CID_31519

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

3 API Suppliers, 1 USDMF, 2 Listed Suppliers

DOSSIERs // Finished Dosage Formulations

4 Dossiers, 2 Europe, 2 Listed Dossiers

GLOBAL SALES INFORMATION

2 Finished Drug Prices

2 Finished Drug Prices

MARKET PLACE

4 APIs

4 APIs

DIGITAL CONTENT

1 Data Compilations & Company Tracker #PharmaFlow

1 Data Compilations & Company Tracker #PharmaFlow

Product Search

API SUPPLIERS

API Suppliers

US DMFs Filed

CEP/COS Certifications

JDMFs Filed

Other Certificates

Other Suppliers

API REF. PRICE (USD / KG)

API Market Place

INTERMEDIATES

DOSSIERS // FDF

USA (Orange Book)

Europe

Canada

Australia

South Africa

Uploaded Dossiers

GLOBAL SALES (USD Million)

U.S. Medicaid

Annual Reports

FDF Market Place

EXCIPIENTS

PATENTS & EXCLUSIVITIES

USFDA Orange Book Patents

USFDA Exclusivities

DIGITAL CONTENT

Blog #PharmaFlow

News

REF STANDARD

EDQM

USP

Other Listed Suppliers

SERVICES

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

1 2D Structure

DSSTox_CID_31519

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 Formula	C₂₂H₃₂O₂
Molecular Weight	328.5 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	328.240230259 g/mol
Monoisotopic Mass	328.240230259 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1