methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

• ChemBase ID: 305488
• Molecular Formular: C31H52O4
• Molecular Mass: 488.74218
• Monoisotopic Mass: 488.38656014
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(O[C@@H](CC1)C(C)(C)O)C)C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C(=C)C
• InChI: InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25-,28-,29+,30+,31-/m0/s1
• InChIKey: TWFMQZXDUHCZFN-GVEJJQTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
• Synonyms: Methyl eichlerianate

Database IDs

• CAS Number: 56421-12-6

CALCULATED PROPERTIES

• Acid pKa: 14.325329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1790323
• LogD (pH = 7.4): 6.1790323
• Log P: 6.1790323
• Molar Refractivity: 141.1055 cm^3
• Polarizability: 56.746254 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder