(3R,5S,6S,7R)-9-(2-((didodecylamino)methyl)-3-hydroxy-4-methylphenyl)-3-((3S,5S)-5-ethyl-5-((5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-6-hydroxy-5,7-dimethylnonan-4-one

ID: ALA2417956

PubChem CID: 72164539

Max Phase: Preclinical

Molecular Formula: C58H105NO6

Molecular Weight: 912.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1c(CC[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@](CC)([C@H]3CC[C@](O)(CC)[C@H](C)O3)C[C@@H]2C)ccc(C)c1O

Standard InChI:  InChI=1S/C58H105NO6/c1-11-16-18-20-22-24-26-28-30-32-40-59(41-33-31-29-27-25-23-21-19-17-12-2)43-51-49(37-35-45(7)54(51)61)36-34-44(6)53(60)47(9)55(62)50(13-3)56-46(8)42-58(15-5,65-56)52-38-39-57(63,14-4)48(10)64-52/h35,37,44,46-48,50,52-53,56,60-61,63H,11-34,36,38-43H2,1-10H3/t44-,46+,47+,48+,50+,52-,53+,56+,57-,58+/m1/s1

Standard InChI Key:  SEODYYAZUQDUMA-DCBNKPDVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2417956

   (3R,5S,6S,7R)-9-[2-[(didodecylamino)methyl]-3-hydroxy-4-methylphenyl]-3-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-6-hydroxy-5,7-dimethylnonan-4-one

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: 912.48

Molecular Weight (Monoisotopic): 911.7942

AlogP: 14.79

#Rotatable Bonds: 36

Polar Surface Area: 99.46

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.74

CX Basic pKa: 10.14

CX LogP: 15.99

CX LogD: 14.87

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: 0.99

References

1. Huczyński A, Rutkowski J, Borowicz I, Wietrzyk J, Maj E, Brzezinski B..  (2013)  One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid.,  23  (18): [PMID:23932361] [10.1016/j.bmcl.2013.07.040]

Source

Source(1):

• Scientific Literature