N1,N2-bis(2-hydroxy-3-((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy)propyl)-N1,N1,N2,N2-tetramethylethane-1,2-diaminium

ID: ALA3358332

PubChem CID: 118722803

Max Phase: Preclinical

Molecular Formula: C52H86N2O6+2

Molecular Weight: 835.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)C[N+](C)(C)CC[N+](C)(C)CC(O)COC(=O)[C@]3(C)CCC[C@@]4(C)[C@H]3CC=C3C=C(C(C)C)CC[C@@H]34)[C@H]2CC1

Standard InChI:  InChI=1S/C52H86N2O6/c1-35(2)37-15-19-43-39(29-37)17-21-45-49(43,5)23-13-25-51(45,7)47(57)59-33-41(55)31-53(9,10)27-28-54(11,12)32-42(56)34-60-48(58)52(8)26-14-24-50(6)44-20-16-38(36(3)4)30-40(44)18-22-46(50)52/h17-18,29-30,35-36,41-46,55-56H,13-16,19-28,31-34H2,1-12H3/q+2/t41?,42?,43-,44-,45+,46+,49+,50+,51+,52+/m0/s1

Standard InChI Key:  GFFXZKSSQOMWIE-FFSCBVLBSA-N

Molfile:  

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M  CHG  2  25   1  34   1
M  END

Alternative Forms

1. Parent:

   

   ALA3358332

   ---

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: 835.27

Molecular Weight (Monoisotopic): 834.6475

AlogP: 9.22

#Rotatable Bonds: 15

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: 0.48

CX LogD: 0.48

Aromatic Rings: ┄

Heavy Atoms: 60

QED Weighted: 0.13

Np Likeness Score: 1.21

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