(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-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl butanoate

• ChemBase ID: 210847
• Molecular Formular: C31H48O5
• Molecular Mass: 500.70982
• Monoisotopic Mass: 500.35017464
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)CCC)CC4)CC3)C)CC2=O)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(=O)[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/C31H48O5/c1-6-7-27(33)35-21-11-12-29(4)20(14-21)8-9-22-23(29)16-26(32)30(5)24(22)15-25-28(30)19(3)31(36-25)13-10-18(2)17-34-31/h18-25,28H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25+,28+,29+,30-,31-/m1/s1
• InChIKey: BCXMLUBCPDRBNJ-LQQXKRRFSA-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-10'-oxo-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-10'-oxo-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: 164266757
• PubChem CID: 16403519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2518315
• LogD (pH = 7.4): 6.2518315
• Log P: 6.2518315
• Molar Refractivity: 138.4885 cm^3
• Polarizability: 55.675964 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds