(1S,2S,4R,5R,10R,11S,14S,15S)-14-(benzoyloxy)-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl benzoate

• ChemBase ID: 207891
• Molecular Formular: C34H42O4
• Molecular Mass: 514.69488
• Monoisotopic Mass: 514.30830982
• SMILES: [C@@]12([C@@H]3[C@H]([C@H]4[C@@]([C@@H](OC(=O)c5ccccc5)CC4)(CC3)C)CCC2C[C@@H](OC(=O)c2ccccc2)[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1C[C@@]2(C)C(C[C@H]1OC(=O)c1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C
• InChI: InChI=1S/C34H42O4/c1-22-21-34(3)25(20-29(22)37-31(35)23-10-6-4-7-11-23)14-15-26-27-16-17-30(33(27,2)19-18-28(26)34)38-32(36)24-12-8-5-9-13-24/h4-13,22,25-30H,14-21H2,1-3H3/t22-,25?,26+,27+,28+,29-,30+,33+,34+/m1/s1
• InChIKey: QSDCEBXTHMXIAQ-NXXQMOLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,5R,10R,11S,14S,15S)-14-(benzoyloxy)-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate
• IUPAC Traditional name: (1S,2S,4R,5R,10R,11S,14S,15S)-14-(benzoyloxy)-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate

Database IDs

• PubChem SID: 164263801
• PubChem CID: 16401975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.559329
• LogD (pH = 7.4): 8.559329
• Log P: 8.559329
• Molar Refractivity: 148.7468 cm^3
• Polarizability: 59.005585 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds