(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 pentanoate

• ChemBase ID: 191752
• Molecular Formular: C32H52O4
• Molecular Mass: 500.75288
• Monoisotopic Mass: 500.38656014
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(C[C@H](OC(=O)CCCC)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: CCCCC(=O)O[C@@H]1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2(C1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C
• InChI: InChI=1S/C32H52O4/c1-6-7-8-28(33)35-23-12-14-30(4)22(17-23)9-10-24-25(30)13-15-31(5)26(24)18-27-29(31)21(3)32(36-27)16-11-20(2)19-34-32/h20-27,29H,6-19H2,1-5H3/t20-,21+,22?,23-,24-,25?,26?,27+,29+,30+,31+,32-/m1/s1
• InChIKey: DFILCCCXKPYOJP-IRBZQYFBSA-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 pentanoate
• 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 pentanoate

Database IDs

• PubChem SID: 164247662
• PubChem CID: 16397723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3636837
• LogD (pH = 7.4): 7.3636837
• Log P: 7.3636837
• Molar Refractivity: 142.3963 cm^3
• Polarizability: 57.441418 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds