(2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-one

• ChemBase ID: 304558
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: C1C(=O)C([C@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@H](C)CCC=C(CO)CO)C)C)C)(C)C
• Canonical SMILES: OCC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)CO
• InChI: InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,28-,29-,30+/m1/s1
• InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-one
• IUPAC Traditional name: (2S,7R,11R,14R,15R)-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-one
• Synonyms: 26,27-Dihydroxylanosta-7,9(11),24-trien-3-one; Ganoderiol F

Database IDs

• CAS Number: 114567-47-4

CALCULATED PROPERTIES

• Acid pKa: 14.796175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3467364
• LogD (pH = 7.4): 5.3467364
• Log P: 5.3467364
• Molar Refractivity: 138.3884 cm^3
• Polarizability: 53.671917 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0