(3-{[(4R,5R,9R,10R)-15-({3-[diethyl(oxiran-2-ylmethyl)azaniumyl]-2-hydroxypropoxy}carbonyl)-5,9-dimethyl-13-(propan-2-yl)tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-5-yl]carbonyloxy}-2-hydroxypropyl)diethyl(oxiran-2-ylmethyl)azanium

ID: ALA3358331

PubChem CID: 118722802

Max Phase: Preclinical

Molecular Formula: C43H74N2O8+2

Molecular Weight: 747.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](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)CC1CO1)CC1CO1

Standard InChI:  InChI=1S/C43H74N2O8/c1-9-44(10-2,23-33-27-50-33)21-31(46)25-52-39(48)36-18-30-19-38-41(7)15-13-16-42(8,37(41)14-17-43(36,38)20-35(30)29(5)6)40(49)53-26-32(47)22-45(11-3,12-4)24-34-28-51-34/h20,29-34,36-38,46-47H,9-19,21-28H2,1-8H3/q+2/t30?,31?,32?,33?,34?,36?,37-,38-,41+,42-,43?/m1/s1

Standard InChI Key:  YBVPPANMMXJUFY-ORGGNBDTSA-N

Molfile:  

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M  CHG  2  25   1  39   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358331

   ---

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: 747.07

Molecular Weight (Monoisotopic): 746.5434

AlogP: 5.14

#Rotatable Bonds: 19

Polar Surface Area: 118.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: -3.44

CX LogD: -3.44

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.25

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