(1R,2R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8,10-trien-5-one

• ChemBase ID: 304021
• Molecular Formular: C28H40O
• Molecular Mass: 392.6166
• Monoisotopic Mass: 392.3079159
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1C(=C3[C@](CC1)([C@H](CC3)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C=C2)C
• Canonical SMILES: CC([C@H](/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C
• InChI: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
• InChIKey: OIMXTYUHMBQQJM-HSVWHVBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8,10-trien-5-one
• IUPAC Traditional name: (1R,2R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8,10-trien-5-one
• Synonyms: Ergosta-4,6,8(14),22-tetraen-3-one

Database IDs

• CAS Number: 19254-69-4

CALCULATED PROPERTIES

• Acid pKa: 19.891438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7940736
• LogD (pH = 7.4): 6.7940736
• Log P: 6.7940736
• Molar Refractivity: 126.9303 cm^3
• Polarizability: 48.571735 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0