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

• ChemBase ID: 127269
• Molecular Formular: C28H46O
• Molecular Mass: 398.66424
• Monoisotopic Mass: 398.35486609
• SMILES: CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC=C1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
• InChI: InChI=1S/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1
• InChIKey: BTCAEOLDEYPGGE-LPWCLQGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7S,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]heptadec-9-en-5-ol
• IUPAC Traditional name: episterol
• Synonyms: Episterol

Database IDs

• CAS Number: 57-87-4
• PubChem SID: 162221590
• PubChem CID: 23724571; 47205103
• MeSH Name: Episterol
• Wikipedia Title: Episterol

CALCULATED PROPERTIES

• Acid pKa: 18.361778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0522623
• LogD (pH = 7.4): 7.0522623
• Log P: 7.0522623
• Molar Refractivity: 124.9426 cm^3
• Polarizability: 49.590298 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false