(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl undec-10-enoate

• ChemBase ID: 797587
• Molecular Formular: C30H44O3
• Molecular Mass: 452.66856
• Monoisotopic Mass: 452.32904527
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
• InChIKey: AHMMSNQYOPMLSX-CNQKSJKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl undec-10-enoate
• IUPAC Traditional name: boldenone undecylenate
• Synonyms: Boldenone undecylenate

Database IDs

• CAS Number: 13103-34-9

CALCULATED PROPERTIES

• Acid pKa: 18.863604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.757469
• LogD (pH = 7.4): 7.757469
• Log P: 7.757469
• Molar Refractivity: 136.1536 cm^3
• Polarizability: 53.196854 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%