(1R,4aR,4bS,10aR)-3-(diethylamino)-2-hydroxypropyl 7-isopropyl-1,4a-dimethyltetradecahydrophenanthrene-1-carboxylate

ID: ALA3358321

PubChem CID: 118722792

Max Phase: Preclinical

Molecular Formula: C27H49NO3

Molecular Weight: 435.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CC(O)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1CC(C(C)C)CC[C@@H]12

Standard InChI:  InChI=1S/C27H49NO3/c1-7-28(8-2)17-22(29)18-31-25(30)27(6)15-9-14-26(5)23-12-10-20(19(3)4)16-21(23)11-13-24(26)27/h19-24,29H,7-18H2,1-6H3/t20?,21?,22?,23-,24+,26+,27+/m0/s1

Standard InChI Key:  AMWSQGITOBFHQB-DOUZYXGISA-N

Molfile:  

     RDKit          2D

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    7.9202  -18.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4851  -19.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792  -21.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398  -19.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3059  -22.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 15 17  1  0
  3 18  1  6
  6 19  1  6
  5 20  1  1
  9 21  1  6
 18 22  2  0
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 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
  3 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3358321

   ---

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: 435.69

Molecular Weight (Monoisotopic): 435.3712

AlogP: 5.53

#Rotatable Bonds: 8

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 6.01

CX LogD: 3.97

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: 1.45

References

1. Wang H, Nguyen TT, Li S, Liang T, Zhang Y, Li J..  (2015)  Quantitative structure-activity relationship of antifungal activity of rosin derivatives.,  25  (2): [PMID:25466709] [10.1016/j.bmcl.2014.11.034]

Source

Source(1):

• Scientific Literature