(4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

• ChemBase ID: 83670
• Molecular Formular: C28H47BrO
• Molecular Mass: 479.57618
• Monoisotopic Mass: 478.28102812
• SMILES: O=C1[C@H](CC2([C@](C1)(CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)C)C)Br
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC[C@@]2(C1(C)C[C@H](Br)C(=O)C2)C)C)C
• InChI: InChI=1S/C28H47BrO/c1-18(2)8-7-9-19(3)21-10-11-22-20-12-14-26(4)17-25(30)24(29)16-28(26,6)23(20)13-15-27(21,22)5/h18-24H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24-,26-,27?,28?/m0/s1
• InChIKey: VJESLMVYXPLTHU-DEBJHCJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• IUPAC Traditional name: (4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• Synonyms: 2-bromo-17-(1,5-dimethylhexyl)-5,10,13-trimethylperhydrocyclopenta[a]phenanthren-3-one

Database IDs

• MDL Number: MFCD00178331
• PubChem SID: 162070787
• PubChem CID: 71299475

CALCULATED PROPERTIES

• Acid pKa: 18.063875
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.695038
• LogD (pH = 7.4): 8.695038
• Log P: 8.695038
• Molar Refractivity: 130.7402 cm^3
• Polarizability: 52.01382 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false