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

• ChemBase ID: 109133
• Molecular Formular: C44H66O5
• Molecular Mass: 674.99184
• Monoisotopic Mass: 674.49102521
• SMILES: CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)OCCOCCOC(=O)C3(C)CCCC4(C)C5CCC(=CC5=CCC34)C(C)C)C2CC1
• Canonical SMILES: CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)OCCOCCOC(=O)C1(C)CCCC2(C1CC=C1C2CCC(=C1)C(C)C)C)C
• InChI: InChI=1S/C44H66O5/c1-29(2)31-11-15-35-33(27-31)13-17-37-41(35,5)19-9-21-43(37,7)39(45)48-25-23-47-24-26-49-40(46)44(8)22-10-20-42(6)36-16-12-32(30(3)4)28-34(36)14-18-38(42)44/h13-14,27-30,35-38H,9-12,15-26H2,1-8H3
• InChIKey: MTBJOEXAYYWWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbonyloxy]ethoxy}ethyl 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
• IUPAC Traditional name: 2-[2-(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyloxy)ethoxy]ethyl 7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• Synonyms: DIETHYLENE GLYCOL ABIETATE, 80% IN TOLUENE

Database IDs

• PubChem SID: 162106243
• PubChem CID: 44135823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.978417
• LogD (pH = 7.4): 9.978417
• Log P: 9.978417
• Molar Refractivity: 201.0411 cm^3
• Polarizability: 78.66412 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209951

MP Biomedicals Rare Chemical collection