(1'R,4'S,5R,7'S,8'R,9'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 3-methylpentanoate

• ChemBase ID: 184322
• Molecular Formular: C33H54O4
• Molecular Mass: 514.77946
• Monoisotopic Mass: 514.40221021
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CC(CC)C)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H](C1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: CCC(CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1C[C@H]1[C@@H]2[C@H](C)C2(O1)CC[C@H](CO2)C)C)C)C
• InChI: InChI=1S/C33H54O4/c1-7-20(2)16-29(34)36-24-11-13-31(5)23(17-24)8-9-25-26(31)12-14-32(6)27(25)18-28-30(32)22(4)33(37-28)15-10-21(3)19-35-33/h20-28,30H,7-19H2,1-6H3/t20?,21-,22+,23+,24-,25-,26?,27?,28+,30+,31+,32+,33?/m1/s1
• InChIKey: GQYLFZJJGLYNRD-QWCNQHEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,4'S,5R,7'S,8'R,9'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 3-methylpentanoate
• IUPAC Traditional name: (1'R,4'S,5R,7'S,8'R,9'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 3-methylpentanoate

Database IDs

• PubChem SID: 164240232
• PubChem CID: 16395941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6507025
• LogD (pH = 7.4): 7.6507025
• Log P: 7.6507025
• Molar Refractivity: 146.9449 cm^3
• Polarizability: 59.28387 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds