Ethyl (1S,4S,5S,8S,9S)-9-acetoxy-8-hydroxy-4-isopropylspiro[4.5]dec-6-ene-1-carboxylate

ID: ALA3764479

Chembl Id: CHEMBL3764479

PubChem CID: 127026800

Max Phase: Preclinical

Molecular Formula: C18H28O5

Molecular Weight: 324.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=C[C@@H](O)[C@@H](OC(C)=O)C2

Standard InChI:  InChI=1S/C18H28O5/c1-5-22-17(21)14-7-6-13(11(2)3)18(14)9-8-15(20)16(10-18)23-12(4)19/h8-9,11,13-16,20H,5-7,10H2,1-4H3/t13-,14+,15+,16-,18+/m0/s1

Standard InChI Key:  IIKSSXYTYKQNDE-VNIVASGNSA-N

Alternative Forms

1. Parent:

   

   ALA3764479

   ---

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: 324.42

Molecular Weight (Monoisotopic): 324.1937

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: 2.11

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature