(2R,3R,4S,5R)-2-(4-(((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamido)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

ID: ALA4513753

PubChem CID: 155539106

Max Phase: Preclinical

Molecular Formula: C44H66N4O9

Molecular Weight: 795.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nn1

Standard InChI:  InChI=1S/C44H66N4O9/c1-25(49)55-31-24-54-37(36(57-27(3)51)35(31)56-26(2)50)48-23-28(46-47-48)22-45-38(53)44-19-17-39(4,5)21-30(44)29-11-12-33-41(8)15-14-34(52)40(6,7)32(41)13-16-43(33,10)42(29,9)18-20-44/h11,23,30-37,52H,12-22,24H2,1-10H3,(H,45,53)/t30-,31+,32-,33+,34-,35-,36+,37+,41-,42+,43+,44-/m0/s1

Standard InChI Key:  RXQKUIUJIPQZCF-CPJLSQNSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513753

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 795.03

Molecular Weight (Monoisotopic): 794.4830

AlogP: 6.38

#Rotatable Bonds: 7

Polar Surface Area: 168.17

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.45

CX Basic pKa: 0.40

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.18

Np Likeness Score: 1.70

References

1. Su Y, Meng L, Sun J, Li W, Shao L, Chen K, Zhou D, Yang F, Yu F..  (2019)  Design, synthesis of oleanolic acid-saccharide conjugates using click chemistry methodology and study of their anti-influenza activity.,  182  [PMID:31425909] [10.1016/j.ejmech.2019.111622]

Source

Source(1):

• Scientific Literature