(3-{[(4R,5R,9R,10R)-15,16-bis({[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}-2-hydroxypropyl)triethylazanium trichloride

ID: ALA3358333

PubChem CID: 118722804

Max Phase: Preclinical

Molecular Formula: C51H94Cl3N3O9

Molecular Weight: 893.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](CC)(CC)CC(O)COC(=O)C1C2C[C@H]3C(C=C2C(C)C)(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)OCC(O)C[N+](CC)(CC)CC)C1C(=O)OCC(O)C[N+](CC)(CC)CC.[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C51H94N3O9.3ClH/c1-14-52(15-2,16-3)30-37(55)33-61-46(58)44-40-28-43-49(12)25-23-26-50(13,48(60)63-35-39(57)32-54(20-7,21-8)22-9)42(49)24-27-51(43,29-41(40)36(10)11)45(44)47(59)62-34-38(56)31-53(17-4,18-5)19-6;;;/h29,36-40,42-45,55-57H,14-28,30-35H2,1-13H3;3*1H/q+3;;;/p-3/t37?,38?,39?,40?,42-,43-,44?,45?,49+,50-,51?;;;/m1.../s1

Standard InChI Key:  AAUAXVIMDRQXMG-BDRWVOHFSA-K

Molfile:  

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M  CHG  6   1  -1  26   1  40   1  60   1  67  -1  68  -1
M  END

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: 893.32

Molecular Weight (Monoisotopic): 892.6974

AlogP: 6.39

#Rotatable Bonds: 25

Polar Surface Area: 139.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: -6.75

CX LogD: -6.75

Aromatic Rings: ┄

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: 0.98

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