(2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl hexanoate

• ChemBase ID: 184895
• Molecular Formular: C28H40O4
• Molecular Mass: 440.6148
• Monoisotopic Mass: 440.29265976
• SMILES: C12=CC(=O)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)CCCCC)C(=O)C)(CC1)C)C
• Canonical SMILES: CCCCCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2C=C(C2=CC(=O)CC[C@]12C)C)C(=O)C
• InChI: InChI=1S/C28H40O4/c1-6-7-8-9-25(31)32-28(19(3)29)15-12-23-21-16-18(2)24-17-20(30)10-13-26(24,4)22(21)11-14-27(23,28)5/h16-17,21-23H,6-15H2,1-5H3/t21?,22?,23?,26-,27+,28+/m1/s1
• InChIKey: XDVHIXRJLWUKRR-FYBUKYBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate

Database IDs

• PubChem SID: 164240805
• PubChem CID: 16396117

CALCULATED PROPERTIES

• Acid pKa: 17.826805
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.757986
• LogD (pH = 7.4): 5.757986
• Log P: 5.757986
• Molar Refractivity: 127.0853 cm^3
• Polarizability: 49.809837 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds