triethyl(2-hydroxy-3-{[(4R,5R,9R,10R)-15-{[2-hydroxy-3-(triethylazaniumyl)propoxy]carbonyl}-5,9-dimethyl-13-(propan-2-yl)tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-5-yl]carbonyloxy}propyl)azanium

ID: ALA3358328

PubChem CID: 118722799

Max Phase: Preclinical

Molecular Formula: C41H74N2O6+2

Molecular Weight: 691.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](CC)(CC)CC(O)COC(=O)C1CC2C[C@H]3C1(C=C2C(C)C)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)OCC(O)C[N+](CC)(CC)CC

Standard InChI:  InChI=1S/C41H74N2O6/c1-11-42(12-2,13-3)25-31(44)27-48-37(46)34-22-30-23-36-39(9)19-17-20-40(10,35(39)18-21-41(34,36)24-33(30)29(7)8)38(47)49-28-32(45)26-43(14-4,15-5)16-6/h24,29-32,34-36,44-45H,11-23,25-28H2,1-10H3/q+2/t30?,31?,32?,34?,35-,36-,39+,40-,41?/m1/s1

Standard InChI Key:  MMRWUQJZZBDZOH-ANDPGXHMSA-N

Molfile:  

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M  CHG  2  25   1  39   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358328

   ---

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: 691.05

Molecular Weight (Monoisotopic): 690.5536

AlogP: 6.38

#Rotatable Bonds: 17

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: -2.41

CX LogD: -2.41

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: 1.29

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