4-((1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydronaphthalen-1-yl)butan-2-one

ID: ALA465564

Chembl Id: CHEMBL465564

PubChem CID: 44566549

Max Phase: Preclinical

Molecular Formula: C18H30O

Molecular Weight: 262.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@H]2[C@](C)(CCC(C)=O)[C@@H](C)CC[C@]12C

Standard InChI:  InChI=1S/C18H30O/c1-13-7-6-8-16-17(13,4)11-9-14(2)18(16,5)12-10-15(3)19/h14,16H,1,6-12H2,2-5H3/t14-,16+,17+,18+/m0/s1

Standard InChI Key:  NKFFXNLIDWNGAG-DZOHQFGASA-N

Alternative Forms

1. Parent:

   

   ALA465564

   4-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]butan-2-one

Molecule Features

Natural Product: Yes

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: 262.44

Molecular Weight (Monoisotopic): 262.2297

AlogP: 5.15

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: 2.97

References

1. Sperry S, Valeriote FA, Corbett TH, Crews P..  (1998)  Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides.,  61  (2): [PMID:9514009] [10.1021/np970467w]

Source

Source(1):

• Scientific Literature