(2S,4aR,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol

• ChemBase ID: 304814
• Molecular Formular: C20H32O
• Molecular Mass: 288.46748
• Monoisotopic Mass: 288.24531564
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1C(=C[C@](CC1)(C=C)C)CC2)C)(C)C)O
• Canonical SMILES: C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O
• InChI: InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1
• InChIKey: ATQOOBSXQVRQPY-VDWQKOAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol
• IUPAC Traditional name: (2S,4aR,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
• Synonyms: 8(14),15-Isopimaradien-3-ol

Database IDs

• CAS Number: 4728-30-7

CALCULATED PROPERTIES

• Acid pKa: 19.489414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.644681
• LogD (pH = 7.4): 4.644681
• Log P: 4.644681
• Molar Refractivity: 90.1331 cm^3
• Polarizability: 35.558643 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder