(10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 181441
• Molecular Formular: C23H30O4
• Molecular Mass: 370.4819
• Monoisotopic Mass: 370.21440944
• SMILES: [C@@]12(C([C@H]3C(c4cc(c(cc4CC3)OC)C(=O)C)CC2)CC[C@H]1OC(=O)C)C
• Canonical SMILES: COc1cc2CC[C@@H]3C(c2cc1C(=O)C)CC[C@]1(C3CC[C@H]1OC(=O)C)C
• InChI: InChI=1S/C23H30O4/c1-13(24)18-12-19-15(11-21(18)26-4)5-6-17-16(19)9-10-23(3)20(17)7-8-22(23)27-14(2)25/h11-12,16-17,20,22H,5-10H2,1-4H3/t16?,17-,20?,22-,23+/m1/s1
• InChIKey: OVPJRYHYLMZUJV-VTGJVLFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: (10R,14R,15S)-4-acetyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate

Database IDs

• PubChem SID: 164237351
• PubChem CID: 16395204

CALCULATED PROPERTIES

• Acid pKa: 15.763504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8901684
• LogD (pH = 7.4): 3.8901684
• Log P: 3.8901684
• Molar Refractivity: 103.9413 cm^3
• Polarizability: 40.786037 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds