(2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 183271
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: C12=CC(=O)CC[C@@]1(C1[C@H](C3[C@@]([C@](CC3)(C(=O)C)O)(CC1)C)CC2=C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=C)C[C@@H]1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17?,18?,20-,21+,22+/m1/s1
• InChIKey: JKPFAFOFFYRBDB-KCDSHWNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164239181
• PubChem CID: 16395656

CALCULATED PROPERTIES

• Acid pKa: 12.699632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3405526
• LogD (pH = 7.4): 3.3405504
• Log P: 3.3405526
• Molar Refractivity: 98.4314 cm^3
• Polarizability: 38.614105 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds