(2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl acetate

• ChemBase ID: 183596
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: [C@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](C1)OC(=O)C)CCC2C(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)C(C3C1[C@@]1(C)CCC(=O)C=C1CC3)CCC2C(=O)C
• InChI: InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17?,18?,19?,20-,21?,22+,23-/m1/s1
• InChIKey: IWRPVTXREVYBHT-MFCKODRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl acetate
• IUPAC Traditional name: (2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl acetate

Database IDs

• PubChem SID: 164239506
• PubChem CID: 16395745

CALCULATED PROPERTIES

• Acid pKa: 18.87449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.280965
• LogD (pH = 7.4): 3.280965
• Log P: 3.280965
• Molar Refractivity: 103.4493 cm^3
• Polarizability: 40.84742 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds