(1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl benzoate

• ChemBase ID: 206448
• Molecular Formular: C34H48O4
• Molecular Mass: 520.74252
• Monoisotopic Mass: 520.35526002
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(C[C@H](OC(=O)c5ccccc5)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CCC3[C@](C1CC2)(C)CC[C@H](C3)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C34H48O4/c1-21-12-17-34(36-20-21)22(2)30-29(38-34)19-28-26-11-10-24-18-25(37-31(35)23-8-6-5-7-9-23)13-15-32(24,3)27(26)14-16-33(28,30)4/h5-9,21-22,24-30H,10-20H2,1-4H3/t21-,22+,24?,25-,26-,27?,28?,29+,30+,32+,33+,34-/m1/s1
• InChIKey: GEHXUPXZDCGVMC-OPFVFGOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl benzoate
• IUPAC Traditional name: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl benzoate

Database IDs

• PubChem SID: 164262358
• PubChem CID: 16401608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.8281846
• LogD (pH = 7.4): 7.8281846
• Log P: 7.8281846
• Molar Refractivity: 149.2379 cm^3
• Polarizability: 59.64461 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds