(2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one

• ChemBase ID: 306380
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1(=O)[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@]([C@H](C1)O)(C=C)C)CC2)C)(C)C)O
• Canonical SMILES: C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC(=O)[C@H](C3(C)C)O
• InChI: InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1
• InChIKey: OKNGHMJLXXXEEZ-UMYDBDEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one
• IUPAC Traditional name: (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
• Synonyms: Yucalexin P-17

Database IDs

• CAS Number: 119642-82-9

CALCULATED PROPERTIES

• Acid pKa: 12.974877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7503047
• LogD (pH = 7.4): 2.7503035
• Log P: 2.7503047
• Molar Refractivity: 92.1127 cm^3
• Polarizability: 36.206406 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder