(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl benzoate

• ChemBase ID: 186657
• Molecular Formular: C34H46O5
• Molecular Mass: 534.72604
• Monoisotopic Mass: 534.33452457
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)c5ccccc5)CC4)CC3)C)CC2=O)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC[C@@H]3[C@](C1CC2=O)(C)CC[C@H](C3)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C34H46O5/c1-20-12-15-34(37-19-20)21(2)30-28(39-34)17-27-25-11-10-23-16-24(38-31(36)22-8-6-5-7-9-22)13-14-32(23,3)26(25)18-29(35)33(27,30)4/h5-9,20-21,23-28,30H,10-19H2,1-4H3/t20?,21-,23-,24+,25+,26?,27?,28-,30-,32-,33+,34+/m0/s1
• InChIKey: RIIUKZZXIAUETO-NZRRPJDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl benzoate
• IUPAC Traditional name: (1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl benzoate

Database IDs

• PubChem SID: 164242567
• PubChem CID: 16396632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.1609015
• LogD (pH = 7.4): 7.1609015
• Log P: 7.1609015
• Molar Refractivity: 149.9311 cm^3
• Polarizability: 59.71389 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds