(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 hexanoate

• ChemBase ID: 209491
• Molecular Formular: C33H54O4
• Molecular Mass: 514.77946
• Monoisotopic Mass: 514.40221021
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)CCCCC)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: CCCCCC(=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/C33H54O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h21-28,30H,6-20H2,1-5H3/t21-,22+,23+,24-,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1
• InChIKey: XVUZJGXQVYKZCA-MOJMETPYSA-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 hexanoate
• 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 hexanoate

Database IDs

• PubChem SID: 164265401
• PubChem CID: 16402808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.8082523
• LogD (pH = 7.4): 7.8082523
• Log P: 7.8082523
• Molar Refractivity: 146.9973 cm^3
• Polarizability: 59.28387 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds