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

ID: ALA3358320

PubChem CID: 118722791

Max Phase: Preclinical

Molecular Formula: C30H54NO4+

Molecular Weight: 492.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](CC)(CC(O)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1CC(C(C)C)CC[C@@H]12)CC1CO1

Standard InChI:  InChI=1S/C30H54NO4/c1-7-31(8-2,18-25-20-34-25)17-24(32)19-35-28(33)30(6)15-9-14-29(5)26-12-10-22(21(3)4)16-23(26)11-13-27(29)30/h21-27,32H,7-20H2,1-6H3/q+1/t22?,23?,24?,25?,26-,27+,29+,30+/m0/s1

Standard InChI Key:  VOGJOTZFTRGYEH-BMPHFDAWSA-N

Molfile:  

     RDKit          2D

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  3 18  1  6
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  5 20  1  1
  9 21  1  6
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M  CHG  1  28   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358320

   ---

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: 492.77

Molecular Weight (Monoisotopic): 492.4047

AlogP: 5.44

#Rotatable Bonds: 10

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: 1.75

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