N,N,N-triethyl-2-hydroxy-3-((1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyltetradecahydrophenanthrene-1-carbonyloxy)propan-1-aminium

ID: ALA3358319

PubChem CID: 118722790

Max Phase: Preclinical

Molecular Formula: C29H54NO3+

Molecular Weight: 464.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](CC)(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/C29H54NO3/c1-8-30(9-2,10-3)19-24(31)20-33-27(32)29(7)17-11-16-28(6)25-14-12-22(21(4)5)18-23(25)13-15-26(28)29/h21-26,31H,8-20H2,1-7H3/q+1/t22?,23?,24?,25-,26+,28+,29+/m0/s1

Standard InChI Key:  AEKZRHRRTOYWFU-WBDRKCIRSA-N

Molfile:  

     RDKit          2D

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   31.9076  -10.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6129  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.0666  -13.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  3  1  0
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  5  6  1  0
  5  9  1  0
  6  7  1  0
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  3 18  1  6
  6 19  1  6
  5 20  1  1
  9 21  1  6
 18 22  2  0
 18 23  1  0
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 24 25  1  0
 25 26  1  0
 25 27  1  0
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  3 29  1  0
 28 30  1  0
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 28 32  1  0
 31 33  1  0
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 32 35  1  0
M  CHG  1  28   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358319

   ---

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: 464.76

Molecular Weight (Monoisotopic): 464.4098

AlogP: 6.06

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 1.76

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