(3R,5S,6S,7R)-9-(2-((dioctylamino)methyl)-3-hydroxy-4-methylphenyl)-3-((2S,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: ALA2417957

PubChem CID: 72164421

Max Phase: Preclinical

Molecular Formula: C50H89NO6

Molecular Weight: 800.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN(CCCCCCCC)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/C50H89NO6/c1-11-16-18-20-22-24-32-51(33-25-23-21-19-17-12-2)35-43-41(29-27-37(7)46(43)53)28-26-36(6)45(52)39(9)47(54)42(13-3)48-38(8)34-50(15-5,57-48)44-30-31-49(55,14-4)40(10)56-44/h27,29,36,38-40,42,44-45,48,52-53,55H,11-26,28,30-35H2,1-10H3/t36-,38+,39+,40+,42+,44-,45+,48+,49-,50+/m1/s1

Standard InChI Key:  SHJPPYOZISKIEA-AFXSYWICSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2417957

   (3R,5S,6S,7R)-9-[2-[(dioctylamino)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: 800.26

Molecular Weight (Monoisotopic): 799.6690

AlogP: 11.67

#Rotatable Bonds: 28

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: 12.44

CX LogD: 11.31

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: 1.13

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