(2-hydroxy-3-{[(4R,5R,9R,10R)-15-{[2-hydroxy-3-(trimethylazaniumyl)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)trimethylazanium

ID: ALA3358327

PubChem CID: 118722798

Max Phase: Preclinical

Molecular Formula: C35H62N2O6+2

Molecular Weight: 606.89

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

Standard InChI:  InChI=1S/C35H62N2O6/c1-23(2)27-18-35-15-12-29-33(3,13-11-14-34(29,4)32(41)43-22-26(39)20-37(8,9)10)30(35)17-24(27)16-28(35)31(40)42-21-25(38)19-36(5,6)7/h18,23-26,28-30,38-39H,11-17,19-22H2,1-10H3/q+2/t24?,25?,26?,28?,29-,30-,33+,34-,35?/m1/s1

Standard InChI Key:  OGKYRXJDCCPPSP-YFGDUCSYSA-N

Molfile:  

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M  CHG  2  25   1  39   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358327

   ---

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: 606.89

Molecular Weight (Monoisotopic): 606.4597

AlogP: 4.04

#Rotatable Bonds: 11

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: -4.55

CX LogD: -4.55

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 1.57

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