(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate

• ChemBase ID: 304387
• Molecular Formular: C22H36O4
• Molecular Mass: 364.51884
• Monoisotopic Mass: 364.26135963
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](COC(=O)C)O)C)CC2)C)(C)C)O
• Canonical SMILES: CC(=O)OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O
• InChI: InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1
• InChIKey: INQYJHPSJRFCLW-MGNVCTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate
• IUPAC Traditional name: (2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl acetate
• Synonyms: 16-O-Acetyldarutigenol

Database IDs

• CAS Number: 1188282-01-0

CALCULATED PROPERTIES

• Acid pKa: 13.862493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0341194
• LogD (pH = 7.4): 3.0341194
• Log P: 3.0341196
• Molar Refractivity: 102.3767 cm^3
• Polarizability: 40.82465 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder