(3-{[(4R,5R,9R,10R)-15-({3-[dimethyl(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)dimethyl(oxiran-2-ylmethyl)azanium

ID: ALA3358330

PubChem CID: 118722801

Max Phase: Preclinical

Molecular Formula: C39H66N2O8+2

Molecular Weight: 690.96

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)C[N+](C)(C)CC4CO4)[C@H]2CC1CC3C(=O)OCC(O)C[N+](C)(C)CC1CO1

Standard InChI:  InChI=1S/C39H66N2O8/c1-25(2)31-16-39-13-10-33-37(3,11-9-12-38(33,4)36(45)49-22-28(43)18-41(7,8)20-30-24-47-30)34(39)15-26(31)14-32(39)35(44)48-21-27(42)17-40(5,6)19-29-23-46-29/h16,25-30,32-34,42-43H,9-15,17-24H2,1-8H3/q+2/t26?,27?,28?,29?,30?,32?,33-,34-,37+,38-,39?/m1/s1

Standard InChI Key:  HMYOJBGBUPGQEX-QISWDGPMSA-N

Molfile:  

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M  CHG  2  25   1  39   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358330

   ---

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: 690.96

Molecular Weight (Monoisotopic): 690.4808

AlogP: 3.58

#Rotatable Bonds: 15

Polar Surface Area: 118.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: -4.87

CX LogD: -4.87

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 1.40

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