(1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate

• ChemBase ID: 129219
• Molecular Formular: C27H36O3
• Molecular Mass: 408.57294
• Monoisotopic Mass: 408.26644501
• SMILES: O=C(O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3C(=CC[C@@H]21)C=C(OC1CCCC1)CC3)C
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=C2)OC1CCCC1)OC(=O)C
• InChI: InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1
• InChIKey: FLGJKPPXEKYCBY-AKCFYGDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• IUPAC Traditional name: quingestanol acetate
• Synonyms: Quingestanol acetate

Database IDs

• CAS Number: 3000-39-3
• PubChem SID: 162223516
• PubChem CID: 18142
• ATC CODE: G03AA02; G03AC04
• Chemspider ID: 17136
• Wikipedia Title: Quingestanol_acetate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.756679
• LogD (pH = 7.4): 4.756679
• Log P: 4.756679
• Molar Refractivity: 120.2852 cm^3
• Polarizability: 46.69227 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only