(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl heptanoate

• ChemBase ID: 797582
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: CCCCCCC(=O)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4=O)[C@]2(CC1)C
• Canonical SMILES: CCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
• InChI: InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1
• InChIKey: HHENOUDBWKNPAB-BNCSLUSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl heptanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl heptanoate
• Synonyms: Dehydroepiandrosterone enanthate

Database IDs

• CAS Number: 23983-43-9

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.281641
• LogD (pH = 7.4): 6.281641
• Log P: 6.281641
• Molar Refractivity: 116.8413 cm^3
• Polarizability: 46.298428 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%