(1R,2R,5R,7S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadeca-8,10-diene

• ChemBase ID: 304851
• Molecular Formular: C28H42
• Molecular Mass: 378.63308
• Monoisotopic Mass: 378.32865134
• SMILES: C1[C@H]2[C@@]3([C@](C1)([C@@H]1C(=C4[C@](CC1)([C@H](CC4)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C=C3)C)C2
• Canonical SMILES: CC([C@H](/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H]2[C@]1(C=C3)C2)C)C)C
• InChI: InChI=1S/C28H42/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28-17-21(28)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,16,18-21,23,25H,9-11,13-15,17H2,1-6H3/b8-7+/t19-,20+,21+,23+,25-,26+,27+,28-/m0/s1
• InChIKey: IESQYBPJTJOIEI-WKHFTCAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadeca-8,10-diene
• IUPAC Traditional name: (1R,2R,5R,7S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadeca-8,10-diene
• Synonyms: 3,5-Cycloergosta-6,8(14),22-triene

Database IDs

• CAS Number: 24352-51-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2533283
• LogD (pH = 7.4): 7.2533283
• Log P: 7.2533283
• Molar Refractivity: 123.4817 cm^3
• Polarizability: 48.04667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder