(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 octanoate

• ChemBase ID: 182468
• Molecular Formular: C35H58O4
• Molecular Mass: 542.83262
• Monoisotopic Mass: 542.43351034
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CCCCCCC)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: CCCCCCCC(=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/C35H58O4/c1-6-7-8-9-10-11-31(36)38-26-15-17-33(4)25(20-26)12-13-27-28(33)16-18-34(5)29(27)21-30-32(34)24(3)35(39-30)19-14-23(2)22-37-35/h23-30,32H,6-22H2,1-5H3/t23-,24+,25+,26-,27-,28?,29?,30+,32+,33+,34+,35-/m1/s1
• InChIKey: CWJKYZBNMBLVGW-MMWJRYETSA-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 octanoate
• 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 octanoate

Database IDs

• PubChem SID: 164238378
• PubChem CID: 16395461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.69739
• LogD (pH = 7.4): 8.69739
• Log P: 8.69739
• Molar Refractivity: 156.1993 cm^3
• Polarizability: 62.96951 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds