(1R)-1-[(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]ethane-1,2-diol

• ChemBase ID: 304368
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](CO)O)C)CC2)C)(C)C)O
• Canonical SMILES: 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/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1
• InChIKey: NCAZLDCEJHFJDT-KHKZNYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(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]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(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]ethane-1,2-diol
• Synonyms: ent-Pimar-8(14)-en-3,15,16-triol; Darutigenol

Database IDs

• CAS Number: 5940-00-1

CALCULATED PROPERTIES

• Acid pKa: 13.827853
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.592994
• LogD (pH = 7.4): 2.592994
• Log P: 2.5929942
• Molar Refractivity: 93.2252 cm^3
• Polarizability: 36.99437 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5