(3R,9S,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol

• ChemBase ID: 128810
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O
• Canonical SMILES: CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O
• InChI: InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m1/s1
• InChIKey: RDIMTXDFGHNINN-IKGGRYGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9S,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
• IUPAC Traditional name: panaxytriol
• Synonyms: Panaxytriol

Database IDs

• CAS Number: 87005-03-6
• PubChem SID: 162223114
• PubChem CID: 11108666
• Wikipedia Title: Panaxytriol

CALCULATED PROPERTIES

• Acid pKa: 13.139141
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3502927
• LogD (pH = 7.4): 3.350292
• Log P: 3.350293
• Molar Refractivity: 83.1786 cm^3
• Polarizability: 31.46052 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true