(1S,2S,3S,5R,11S,12S,14S,16S,17S)-16-acetyl-9-chloro-2,17-dimethylhexacyclo[9.8.0.02,8.03,5.012,17.014,16]nonadeca-7,9-dien-6-one

• ChemBase ID: 127556
• Molecular Formular: C23H27ClO2
• Molecular Mass: 370.91228
• Monoisotopic Mass: 370.16995778
• SMILES: O=C1C=C2C(=C[C@@H]3[C@H](CC[C@@]4([C@@]5(C(=O)C)[C@@H](C[C@@H]34)C5)C)[C@@]2(C)[C@H]2C[C@@H]12)Cl
• Canonical SMILES: O=C1C=C2C(=C[C@@H]3[C@@H]([C@]2([C@@H]2[C@H]1C2)C)CC[C@]1([C@H]3C[C@@H]2[C@]1(C2)C(=O)C)C)Cl
• InChI: InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3/t12-,13+,14+,15-,16-,17-,21-,22-,23-/m0/s1
• InChIKey: VUWYSFAIXUWQRQ-VMKBGRNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,5R,11S,12S,14S,16S,17S)-16-acetyl-9-chloro-2,17-dimethylhexacyclo[9.8.0.0^2,^8.0^3,^5.0^1^2,^1^7.0^1^4,^1^6]nonadeca-7,9-dien-6-one
• IUPAC Traditional name: gestaclone
• Synonyms: Gestaclone

Database IDs

• CAS Number: 19291-69-1
• PubChem SID: 162221875
• PubChem CID: 11726670
• Chemspider ID: 9901386
• Wikipedia Title: Gestaclone

CALCULATED PROPERTIES

• Acid pKa: 19.19519
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8798954
• LogD (pH = 7.4): 3.8798954
• Log P: 3.8798954
• Molar Refractivity: 103.9044 cm^3
• Polarizability: 40.208763 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true