(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-N-(2-hydroxypropyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamide

ID: ALA4584517

PubChem CID: 155565836

Max Phase: Preclinical

Molecular Formula: C33H53NO4

Molecular Weight: 527.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C33H53NO4/c1-20(35)19-34-27(38)30(5)14-13-29(4)15-16-32(7)21(22(29)18-30)17-23(36)26-31(6)11-10-25(37)28(2,3)24(31)9-12-33(26,32)8/h17,20,22,24-26,35,37H,9-16,18-19H2,1-8H3,(H,34,38)/t20?,22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  MDOHYKYUEICTNY-OKRBSWRTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584517

   ---

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: 527.79

Molecular Weight (Monoisotopic): 527.3975

AlogP: 5.83

#Rotatable Bonds: 3

Polar Surface Area: 86.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.05

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: 2.59

References

1. Liang S, Li M, Yu X, Jin H, Zhang Y, Zhang L, Zhou D, Xiao S..  (2019)  Synthesis and structure-activity relationship studies of water-soluble β-cyclodextrin-glycyrrhetinic acid conjugates as potential anti-influenza virus agents.,  166  [PMID:30731401] [10.1016/j.ejmech.2019.01.074]

Source

Source(1):

• Scientific Literature