(2R,7'S,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-yl benzoate

• ChemBase ID: 186210
• Molecular Formular: C34H46O4
• Molecular Mass: 518.72664
• Monoisotopic Mass: 518.33960995
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)c3ccccc3)CC4)C)CC2)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(C3)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C34H46O4/c1-21-12-17-34(36-20-21)22(2)30-29(38-34)19-28-26-11-10-24-18-25(37-31(35)23-8-6-5-7-9-23)13-15-32(24,3)27(26)14-16-33(28,30)4/h5-10,21-22,25-30H,11-20H2,1-4H3/t21?,22-,25?,26?,27?,28?,29?,30?,32-,33-,34+/m0/s1
• InChIKey: CWUJEAGCIAAOMQ-HGYDNWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7'S,9'S,13'R)-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]icosan]-18'-en-16'-yl benzoate
• IUPAC Traditional name: (2R,7'S,9'S,13'R)-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]icosan]-18'-en-16'-yl benzoate

Database IDs

• PubChem SID: 164242120
• PubChem CID: 16396510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.4226055
• LogD (pH = 7.4): 7.4226055
• Log P: 7.4226055
• Molar Refractivity: 150.0879 cm^3
• Polarizability: 59.40486 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds