Heptanoic acid 10,13-dimethyl-3,17-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl ester

ID: ALA441302

PubChem CID: 44378937

Max Phase: Preclinical

Molecular Formula: C26H38O4

Molecular Weight: 414.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O

Standard InChI:  InChI=1S/C26H38O4/c1-4-5-6-7-8-23(29)30-24-20-10-9-17-18-11-12-22(28)26(18,3)15-13-19(17)25(20,2)16-14-21(24)27/h17-19H,4-16H2,1-3H3

Standard InChI Key:  UZEWWJQTFIVUHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.8417   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3292   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -8.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -9.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542  -10.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667  -12.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667  -11.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542  -11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875  -12.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0
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  7 15  1  0
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 19 16  1  0
 20  8  2  0
 21 10  2  0
 22 17  2  0
 23  2  1  0
 24  4  1  0
 25 17  1  0
 26 25  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 30 27  1  0
  5  7  1  0
 13 18  1  0
 12  4  1  0
 19 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA441302

   (10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl) heptanoate

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: 414.59

Molecular Weight (Monoisotopic): 414.2770

AlogP: 5.93

#Rotatable Bonds: 6

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 1.66

References

1. Marsh DA, Brodie HJ, Garrett W, Tsai-Morris CH, Brodie AM..  (1985)  Aromatase inhibitors. Synthesis and biological activity of androstenedione derivatives.,  28  (6): [PMID:4009601] [10.1021/jm00383a017]

Source

Source(1):

• Scientific Literature