CAS 53067-82-6

1 2D Structure

CAS 53067-82-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

2.1.2 InChI

InChI=1S/C19H26O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h9,13-16,18,21H,2-8,10H2,1H3/t13-,14-,15-,16+,18+,19-/m0/s1

2.1.3 InChI Key

JEMKJBGEAVUIOC-ZRTWPRGNSA-N

2.1.4 Canonical SMILES

CCC12CC(C3C(C1CCC2=O)CCC4=CC(=O)CCC34)O

2.1.5 Isomeric SMILES

CC[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53067-82-6

2. (8s,9s,10r,11r,13s,14s)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

3. Schembl1422228

4. Dtxsid10578104

5. Zinc91301244

6. 11alpha-hydroxy-13-ethyl-gon-4-ene-3,17-dione

7. 11alpha-hydroxy-13-ethylgona-4-ene-3,17-dione

8. (8s,9s,11r,13s,14s)-13-ethyl-11-hydroxy-7,8,9,10,11,12,13,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-3,17(2h,6h)-dione (non-preferred Name)

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆O₃
Molecular Weight	302.4 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	302.18819469 g/mol
Monoisotopic Mass	302.18819469 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	549
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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