[(1R,2R,5S,8R,10R,14R,17S)-8-acetyl-17-(acetyloxy)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl acetate

• ChemBase ID: 203319
• Molecular Formular: C33H52O5
• Molecular Mass: 528.76298
• Monoisotopic Mass: 528.38147476
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=O)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=O)C
• InChI: InChI=1S/C33H52O5/c1-20(34)23-11-16-33(19-37-21(2)35)18-17-31(7)24(28(23)33)9-10-26-30(6)14-13-27(38-22(3)36)29(4,5)25(30)12-15-32(26,31)8/h23-28H,9-19H2,1-8H3/t23-,24+,25?,26?,27-,28?,30-,31+,32+,33+/m0/s1
• InChIKey: JAEKBCRKZGHQAY-MDDZHKFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,10R,14R,17S)-8-acetyl-17-(acetyloxy)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate
• IUPAC Traditional name: [(1R,2R,5S,8R,10R,14R,17S)-8-acetyl-17-(acetyloxy)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate

Database IDs

• PubChem SID: 164259229
• PubChem CID: 16400667

CALCULATED PROPERTIES

• Acid pKa: 19.428644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.930935
• LogD (pH = 7.4): 5.930935
• Log P: 5.930935
• Molar Refractivity: 147.3013 cm^3
• Polarizability: 59.465317 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds