(2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl 3-phenylpropanoate

• ChemBase ID: 182783
• Molecular Formular: C33H42O5
• Molecular Mass: 518.68358
• Monoisotopic Mass: 518.30322444
• SMILES: C12=CC(OC(=O)CCc3ccccc3)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=C1)C(=CC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C)C)CCc1ccccc1
• InChI: InChI=1S/C33H42O5/c1-21-19-26-27(14-17-32(5)28(26)15-18-33(32,22(2)34)38-23(3)35)31(4)16-13-25(20-29(21)31)37-30(36)12-11-24-9-7-6-8-10-24/h6-10,19-20,25-28H,11-18H2,1-5H3/t25?,26?,27?,28?,31-,32+,33+/m1/s1
• InChIKey: VRIWPQLSSZLFSJ-FTHHFQLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-phenylpropanoate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-phenylpropanoate

Database IDs

• PubChem SID: 164238693
• PubChem CID: 16395532

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0324397
• LogD (pH = 7.4): 6.0324397
• Log P: 6.0324397
• Molar Refractivity: 148.0272 cm^3
• Polarizability: 58.255733 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds