(1'S,2R,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,16'R,18'S)-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-7',11',16'-triol

• ChemBase ID: 127704
• Molecular Formular: C28H46O5
• Molecular Mass: 462.66184
• Monoisotopic Mass: 462.33452457
• SMILES: [C@@H]12CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@@]1(C)[C@H]2C[C@H]2[C@@H]1[C@](O)(C)[C@]1(C[C@H](C)C(C)(C)O1)O2
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C)C
• InChI: InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1
• InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,16'R,18'S)-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-7',11',16'-triol
• IUPAC Traditional name: hippuristanol
• Synonyms: Hippuristanol

Database IDs

• CAS Number: 80442-78-0
• PubChem SID: 162222022
• PubChem CID: 9981822; 5205637
• CHEMBL: 1098427
• Chemspider ID: 21105576
• Wikipedia Title: Hippuristanol

CALCULATED PROPERTIES

• Acid pKa: 12.855089
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2733102
• LogD (pH = 7.4): 3.2733092
• Log P: 3.273311
• Molar Refractivity: 126.8385 cm^3
• Polarizability: 51.17613 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true