(2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one

• ChemBase ID: 129116
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: CCC1OC23CC[C@]([C@]2(CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)C)(O1)C(=O)C
• Canonical SMILES: CCC1OC23CC[C@@](O1)([C@@]3(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C
• InChI: InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20?,21-,22+,23-,24?/m0/s1
• InChIKey: MQSDUYIXZDSLSZ-PBOAUANTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0^1,^1^4.0^2,^1^1.0^5,^1^0]icos-5-en-7-one
• IUPAC Traditional name: proligestone
• Synonyms: Proligestone

Database IDs

• PubChem SID: 162223415
• PubChem CID: 71906; 57034853
• ATC CODE: G03DA90
• Chemspider ID: 16736557
• Wikipedia Title: Proligestone

CALCULATED PROPERTIES

• Acid pKa: 17.908289
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4110684
• LogD (pH = 7.4): 4.4110684
• Log P: 4.4110684
• Molar Refractivity: 107.2104 cm^3
• Polarizability: 42.579018 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true