(8R,9S,13S,14S,17S)-3,17-dihydroxy-1,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-one

ID: ALA3249317

Chembl Id: CHEMBL3249317

PubChem CID: 90673673

Max Phase: Preclinical

Molecular Formula: C19H24O3

Molecular Weight: 300.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2=O

Standard InChI:  InChI=1S/C19H24O3/c1-10-7-11(20)8-14-16(21)9-13-12(18(10)14)5-6-19(2)15(13)3-4-17(19)22/h7-8,12-13,15,17,20,22H,3-6,9H2,1-2H3/t12-,13+,15-,17-,19-/m0/s1

Standard InChI Key:  RRJQUPKONDIUPZ-MPFBVMFSSA-N

Alternative Forms

1. Parent:

   

   ALA3249317

   (8R,9S,13S,14S,17S)-3,17-dihydroxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.40

Molecular Weight (Monoisotopic): 300.1725

AlogP: 3.56

#Rotatable Bonds: ┄

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.10

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: 2.28

References

1. Clark ER, Omar AM, Prestwich G..  (1977)  Potential steroidal antiestrogens.,  20  (8): [PMID:894681] [10.1021/jm00218a022]

Source

Source(1):

• Scientific Literature