5,14-bis[3-(dimethylamino)-2-hydroxypropyl] (4R,5R,9R,10R)-5,9-dimethyl-16-(propan-2-yl)tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-15-ene-5,14-dicarboxylate

ID: ALA3358329

PubChem CID: 118722800

Max Phase: Preclinical

Molecular Formula: C33H56N2O6

Molecular Weight: 576.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCC(O)CN(C)C)[C@H]2CC1CC3C(=O)OCC(O)CN(C)C

Standard InChI:  InChI=1S/C33H56N2O6/c1-21(2)25-16-33-13-10-27-31(3,11-9-12-32(27,4)30(39)41-20-24(37)18-35(7)8)28(33)15-22(25)14-26(33)29(38)40-19-23(36)17-34(5)6/h16,21-24,26-28,36-37H,9-15,17-20H2,1-8H3/t22?,23?,24?,26?,27-,28-,31+,32-,33?/m1/s1

Standard InChI Key:  MQWJADCEHUDYBB-XAZGUQGUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3358329

   ---

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: 576.82

Molecular Weight (Monoisotopic): 576.4138

AlogP: 3.75

#Rotatable Bonds: 11

Polar Surface Area: 99.54

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.77

CX Basic pKa: 9.20

CX LogP: 3.77

CX LogD: 0.76

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 1.32

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