trimethyl(3-((3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-2-(((3S,5aR,6S,8aR,9S,12R,12aS)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)methyl)propyl)silane

ID: ALA5282068

Max Phase: Preclinical

Molecular Formula: C37H62O8Si

Molecular Weight: 662.98

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(CC(CC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)C[Si](C)(C)C)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C37H62O8Si/c1-21-10-12-28-23(3)30(38-32-36(28)26(21)14-16-34(5,40-32)42-44-36)18-25(20-46(7,8)9)19-31-24(4)29-13-11-22(2)27-15-17-35(6)41-33(39-31)37(27,29)45-43-35/h21-33H,10-20H2,1-9H3/t21-,22+,23-,24+,25?,26+,27-,28+,29-,30?,31?,32+,33-,34-,35+,36-,37+

Standard InChI Key:  XRJLIPDFYIWUAJ-GWEMCPIOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282068

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 662.98

Molecular Weight (Monoisotopic): 662.4214

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Fröhlich T, Çapcı Karagöz A, Reiter C, Tsogoeva SB..  (2016)  Artemisinin-Derived Dimers: Potent Antimalarial and Anticancer Agents.,  59  (16): [PMID:27010926] [10.1021/acs.jmedchem.5b01380]

Source

Source(1):

• Scientific Literature