(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate

• ChemBase ID: 304495
• Molecular Formular: C28H46O9
• Molecular Mass: 526.65944
• Monoisotopic Mass: 526.31418305
• 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[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](COC(=O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1
• InChIKey: ITRHSIFUIWDEGO-CHUAXZJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl acetate
• Synonyms: 16-O-Acetyldarutoside; Hythiemoside A

Database IDs

• CAS Number: 853267-91-1

CALCULATED PROPERTIES

• Acid pKa: 12.200976
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.2632838
• LogD (pH = 7.4): 1.263277
• Log P: 1.2632838
• Molar Refractivity: 134.79 cm^3
• Polarizability: 54.48262 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil