3-[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy]-2,2-bis({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy]methyl})propyl 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

• ChemBase ID: 111096
• Molecular Formular: C85H124O8
• Molecular Mass: 1273.88926
• Monoisotopic Mass: 1272.92962093
• SMILES: CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)OCC(COC(=O)C3(C)CCCC4(C)C5CCC(=CC5=CCC34)C(C)C)(COC(=O)C3(C)CCCC4(C)C5CCC(=CC5=CCC34)C(C)C)COC(=O)C3(C)CCCC4(C)C5CCC(=CC5=CCC34)C(C)C)C2CC1
• Canonical SMILES: CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)OCC(COC(=O)C1(C)CCCC2(C1CC=C1C2CCC(=C1)C(C)C)C)(COC(=O)C1(C)CCCC2(C1CC=C1C2CCC(=C1)C(C)C)C)COC(=O)C1(C)CCCC2(C1CC=C1C2CCC(=C1)C(C)C)C)C
• InChI: InChI=1S/C85H124O8/c1-53(2)57-21-29-65-61(45-57)25-33-69-77(65,9)37-17-41-81(69,13)73(86)90-49-85(50-91-74(87)82(14)42-18-38-78(10)66-30-22-58(54(3)4)46-62(66)26-34-70(78)82,51-92-75(88)83(15)43-19-39-79(11)67-31-23-59(55(5)6)47-63(67)27-35-71(79)83)52-93-76(89)84(16)44-20-40-80(12)68-32-24-60(56(7)8)48-64(68)28-36-72(80)84/h25-28,45-48,53-56,65-72H,17-24,29-44,49-52H2,1-16H3
• InChIKey: BQSWWPVLPPRSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy]-2,2-bis({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy]methyl})propyl 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
• IUPAC Traditional name: 3-(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyloxy)-2,2-bis[(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyloxy)methyl]propyl 7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• Synonyms: PENTAERYTHRITOL ABIETATE

Database IDs

• PubChem SID: 162106453
• PubChem CID: 44135884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 19.729559
• LogD (pH = 7.4): 19.729559
• Log P: 19.729559
• Molar Refractivity: 382.6157 cm^3
• Polarizability: 149.70921 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217708

MP Biomedicals Rare Chemical collection