(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol

• ChemBase ID: 125479
• Molecular Formular: C28H44O
• Molecular Mass: 396.64836
• Monoisotopic Mass: 396.33921603
• SMILES: O[C@@H]1CC2=CC=C3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)[C@@]2(C)CC1
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C
• InChI: InChI=1S/C28H44O/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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
• InChIKey: ZEPNVCGPJXYABB-LOIOQLKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,9-dien-5-ol
• IUPAC Traditional name: 5-dehydroepisterol
• Synonyms: 24-Methylcholesta-5,7,24(28)-trienol; ergosta-5,7,24(28)-trien-3β-ol; campesta-7,24(28)-dien-3β-ol; 5-Dehydroepisterol

Database IDs

• CAS Number: 23582-83-4
• PubChem SID: 162219829
• PubChem CID: 10894570
• Chemspider ID: 9069833
• KEGG ID: C15780
• Wikipedia Title: 5-Dehydroepisterol

CALCULATED PROPERTIES

• Acid pKa: 18.270805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6466827
• LogD (pH = 7.4): 6.6466827
• Log P: 6.6466827
• Molar Refractivity: 125.7926 cm^3
• Polarizability: 49.356697 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false