(1S,2R,10R,11S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 119027
• Molecular Formular: C23H34O2
• Molecular Mass: 342.51486
• Monoisotopic Mass: 342.25588033
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(C)C(=O)C)C)C)C
• InChI: InChI=1S/C23H34O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h13-14,18-20H,6-12H2,1-5H3/t14-,18-,19+,20+,21+,22+,23-/m1/s1
• InChIKey: NOSSBHBMUGGCBX-OTAQKNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (8R,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107261
• PubChem CID: 7076594

CALCULATED PROPERTIES

• Acid pKa: 18.855831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9916377
• LogD (pH = 7.4): 4.9916377
• Log P: 4.9916377
• Molar Refractivity: 101.7549 cm^3
• Polarizability: 40.086826 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true