1 2D Structure

2D Structure

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

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