(2R,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-dione

• ChemBase ID: 184572
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: [C@]12(C3C(C4[C@@](C(C5(OC5)C)CC4)(CC3)C)CC(=O)C1CC(=O)CC2)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)C(=O)CC1C2CC[C@]2(C1CCC2C1(C)CO1)C)C
• InChI: InChI=1S/C22H32O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h14-17,19H,4-12H2,1-3H3/t14?,15?,16?,17?,19?,20-,21+,22?/m1/s1
• InChIKey: MXNIOJVTFHRXCI-JEEMEFBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,8-dione
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,8-dione

Database IDs

• PubChem SID: 164240482
• PubChem CID: 16396015

CALCULATED PROPERTIES

• Acid pKa: 17.767754
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4590576
• LogD (pH = 7.4): 3.4590576
• Log P: 3.4590576
• Molar Refractivity: 96.2458 cm^3
• Polarizability: 38.441704 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds