(1'R,2R,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 nonanoate

• ChemBase ID: 184635
• Molecular Formular: C36H60O4
• Molecular Mass: 556.8592
• Monoisotopic Mass: 556.4491604
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CCCCCCCC)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: CCCCCCCCC(=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)[C@]2(O1)CC[C@H](CO2)C)C)C
• InChI: InChI=1S/C36H60O4/c1-6-7-8-9-10-11-12-32(37)39-27-16-18-34(4)26(21-27)13-14-28-29(34)17-19-35(5)30(28)22-31-33(35)25(3)36(40-31)20-15-24(2)23-38-36/h24-31,33H,6-23H2,1-5H3/t24-,25+,26+,27-,28-,29?,30?,31+,33+,34+,35+,36-/m1/s1
• InChIKey: BVMVRPVYRJQROP-TZVLMPOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,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 nonanoate
• IUPAC Traditional name: (1'R,2R,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 nonanoate

Database IDs

• PubChem SID: 164240545
• PubChem CID: 16396038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.141958
• LogD (pH = 7.4): 9.141958
• Log P: 9.141958
• Molar Refractivity: 160.8003 cm^3
• Polarizability: 64.81266 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds