(E)-[(5E)-8-[(8aR)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino acetate

• ChemBase ID: 185333
• Molecular Formular: C25H41NO2
• Molecular Mass: 387.59854
• Monoisotopic Mass: 387.31372956
• SMILES: [C@]12(C(CC=C(C1CC/C(=C/CC/C(=N/OC(=O)C)/C)/C)C)C(CCC2)(C)C)C
• Canonical SMILES: CC(=O)O/N=C(/CC/C=C(/CCC1C(=CCC2[C@@]1(C)CCCC2(C)C)C)\C)\C
• InChI: InChI=1S/C25H41NO2/c1-18(10-8-11-20(3)26-28-21(4)27)12-14-22-19(2)13-15-23-24(5,6)16-9-17-25(22,23)7/h10,13,22-23H,8-9,11-12,14-17H2,1-7H3/b18-10+,26-20+/t22?,23?,25-/m0/s1
• InChIKey: NQRNQFVQINDGPA-IDIJTSGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(5E)-8-[(8aR)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino acetate
• IUPAC Traditional name: (E)-[(5E)-8-[(8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino acetate

Database IDs

• PubChem SID: 164241243
• PubChem CID: 16396256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4329624
• LogD (pH = 7.4): 6.4330406
• Log P: 6.4330416
• Molar Refractivity: 118.7433 cm^3
• Polarizability: 46.348442 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 1:1 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds