(2S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 183551
• Molecular Formular: C22H34O2
• Molecular Mass: 330.50416
• Monoisotopic Mass: 330.25588033
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1C1(OC1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CCC2C1(C)OC1)C)C
• InChI: InChI=1S/C22H34O2/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h14,16-19H,4-13H2,1-3H3/t14?,16?,17?,18?,19?,20-,21-,22?/m0/s1
• InChIKey: NDJUVJCBLCBNQW-NOCAUUBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239461
• PubChem CID: 16395734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.382308
• LogD (pH = 7.4): 4.382308
• Log P: 4.382308
• Molar Refractivity: 95.5785 cm^3
• Polarizability: 38.371487 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds