(1R,2R,5S,7R,8R,10R,11R,14S,15R,16R)-2,6,6,10,11-pentamethyl-14-[(2R)-2,6,6-trimethyloxan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5,8,16-triol

• ChemBase ID: 128809
• Molecular Formular: C30H52O4
• Molecular Mass: 476.73148
• Monoisotopic Mass: 476.38656014
• SMILES: C[C@@]1(CCCC(O1)(C)C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]1[C@]2(C[C@H]([C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)O)C)O)C
• Canonical SMILES: O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O
• InChI: InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
• InChIKey: QFJUYMMIBFBOJY-UXZRXANASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,8R,10R,11R,14S,15R,16R)-2,6,6,10,11-pentamethyl-14-[(2R)-2,6,6-trimethyloxan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,8,16-triol
• IUPAC Traditional name: panaxatriol
• Synonyms: (20R)-20,25-Epoxydammarane-3β,6β,12β-triol; Panaxatriol

Database IDs

• CAS Number: 32791-84-7
• PubChem SID: 162223113
• PubChem CID: 73599
• Wikipedia Title: Panaxatriol

CALCULATED PROPERTIES

• Acid pKa: 14.34848
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.319341
• LogD (pH = 7.4): 4.319341
• Log P: 4.319341
• Molar Refractivity: 136.3044 cm^3
• Polarizability: 54.88781 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true