Ethyl (1S,4S,5R,7S)-7-acetoxy-4-isopropyl-8-methylenespiro[4.5]decane-1-carboxylate

ID: ALA3763525

Chembl Id: CHEMBL3763525

PubChem CID: 127026801

Max Phase: Preclinical

Molecular Formula: C19H30O4

Molecular Weight: 322.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C

Standard InChI:  InChI=1S/C19H30O4/c1-6-22-18(21)16-8-7-15(12(2)3)19(16)10-9-13(4)17(11-19)23-14(5)20/h12,15-17H,4,6-11H2,1-3,5H3/t15-,16+,17-,19+/m0/s1

Standard InChI Key:  GIMRKHUTOLDCRD-MJQMVNBJSA-N

Alternative Forms

1. Parent:

   

   ALA3763525

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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: 322.45

Molecular Weight (Monoisotopic): 322.2144

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: 2.17

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