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

• ChemBase ID: 797583
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C(=O)(C)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4=O)[C@]2(CC1)C
• Canonical SMILES: CC(=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/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
• InChIKey: NCMZQTLCXHGLOK-ZKHIMWLXSA-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 acetate
• 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 acetate
• Synonyms: Dehydroepiandrosterone acetate

Database IDs

• CAS Number: 853-23-6

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8028305
• LogD (pH = 7.4): 3.8028305
• Log P: 3.8028305
• Molar Refractivity: 93.8104 cm^3
• Polarizability: 37.086353 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%