(1S,2R,5S,7R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase ID: 304636
• Molecular Formular: C28H44O3
• Molecular Mass: 428.64716
• Monoisotopic Mass: 428.32904527
• SMILES: C1[C@@H](C[C@]2([C@](C1)([C@@H]1C(=CC2=O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
• InChI: InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1
• InChIKey: KAIVGEVOBNIWLR-QIBDZGQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC Traditional name: (1S,2R,5S,7R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• Synonyms: 3,5-Dihydroxyergosta-7,22-dien-6-one

Database IDs

• CAS Number: 14858-07-2

CALCULATED PROPERTIES

• Acid pKa: 12.587427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.654262
• LogD (pH = 7.4): 5.654259
• Log P: 5.654262
• Molar Refractivity: 128.2821 cm^3
• Polarizability: 50.221363 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder