[(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-(acetyloxy)octadecanoate

• ChemBase ID: 111653
• Molecular Formular: C40H68O4
• Molecular Mass: 612.96552
• Monoisotopic Mass: 612.51176066
• SMILES: CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@@]2([C@H]3CCC(=CC3=CC[C@@H]12)C(C)C)C
• Canonical SMILES: CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C
• InChI: InChI=1S/C40H68O4/c1-7-8-9-16-20-35(44-32(4)41)21-17-14-12-10-11-13-15-18-22-38(42)43-30-39(5)27-19-28-40(6)36-25-23-33(31(2)3)29-34(36)24-26-37(39)40/h24,29,31,35-37H,7-23,25-28,30H2,1-6H3/t35?,36-,37-,39-,40+/m0/s1
• InChIKey: LPCOUOHGPKMPGY-LQWVDSBZSA-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-(acetyloxy)octadecanoate
• 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-(acetyloxy)octadecanoate
• Synonyms: ABITOL-12-ACETOXY STEARATE

Database IDs

• PubChem SID: 162106545
• PubChem CID: 71300205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.3447
• LogD (pH = 7.4): 11.3447
• Log P: 11.3447
• Molar Refractivity: 184.8861 cm^3
• Polarizability: 73.28976 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220245

MP Biomedicals Rare Chemical collection