(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl butanoate

• ChemBase ID: 208272
• Molecular Formular: C31H50O4
• Molecular Mass: 486.7263
• Monoisotopic Mass: 486.37091008
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)CCC)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: CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C
• InChI: InChI=1S/C31H50O4/c1-6-7-27(32)34-22-11-13-29(4)21(16-22)8-9-23-24(29)12-14-30(5)25(23)17-26-28(30)20(3)31(35-26)15-10-19(2)18-33-31/h19-26,28H,6-18H2,1-5H3/t19-,20+,21+,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1
• InChIKey: BNSKYFUGMLMCLM-TXKCZKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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 butanoate
• IUPAC Traditional name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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 butanoate

Database IDs

• PubChem SID: 164264182
• PubChem CID: 16402163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.919115
• LogD (pH = 7.4): 6.919115
• Log P: 6.919115
• Molar Refractivity: 137.7953 cm^3
• Polarizability: 55.59924 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds