methyl 4-({[(1S,10R,11S,14S,15S)-15-methyl-14-(pentanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl]oxy}methyl)benzoate

• ChemBase ID: 207881
• Molecular Formular: C32H40O5
• Molecular Mass: 504.657
• Monoisotopic Mass: 504.28757438
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](c4c(CC3)cc(OCc3ccc(C(=O)OC)cc3)cc4)CC2)CC[C@@H]1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C32H40O5/c1-4-5-6-30(33)37-29-16-15-28-27-13-11-23-19-24(12-14-25(23)26(27)17-18-32(28,29)2)36-20-21-7-9-22(10-8-21)31(34)35-3/h7-10,12,14,19,26-29H,4-6,11,13,15-18,20H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1
• InChIKey: RZBHVDYVPORZML-CAHAWPIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(1S,10R,11S,14S,15S)-15-methyl-14-(pentanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(1S,10R,11S,14S,15S)-15-methyl-14-(pentanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164263791
• PubChem CID: 16401968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.650144
• LogD (pH = 7.4): 7.650144
• Log P: 7.650144
• Molar Refractivity: 144.0053 cm^3
• Polarizability: 56.581924 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds