[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methyl 12-hydroxyoctadecanoate

• ChemBase ID: 111624
• Molecular Formular: C38H66O3
• Molecular Mass: 570.92884
• Monoisotopic Mass: 570.50119597
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@@]2([C@H]3CCC(=CC3=CC[C@@H]12)C(C)C)C
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C)O
• InChI: InChI=1S/C38H66O3/c1-6-7-8-15-19-33(39)20-16-13-11-9-10-12-14-17-21-36(40)41-29-37(4)26-18-27-38(5)34-24-22-31(30(2)3)28-32(34)23-25-35(37)38/h23,28,30,33-35,39H,6-22,24-27,29H2,1-5H3/t33?,34-,35-,37-,38+/m0/s1
• InChIKey: ZYUVKCBQQNOYNZ-UFSMVFORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methyl 12-hydroxyoctadecanoate
• IUPAC Traditional name: [(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl 12-hydroxyoctadecanoate
• Synonyms: ABITOL-12-HYDROXY STEARATE

Database IDs

• PubChem SID: 162106633
• PubChem CID: 71300208

CALCULATED PROPERTIES

• Acid pKa: 18.484173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.903574
• LogD (pH = 7.4): 10.903574
• Log P: 10.903574
• Molar Refractivity: 175.7346 cm^3
• Polarizability: 69.481255 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220059

MP Biomedicals Rare Chemical collection