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ChemSpider ID: |
21117751
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Empirical Formula: |
C25H31F3O5S
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Molecular Weight: |
500.5708
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Nominal Mass: |
500
Da
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Average Mass: |
500.5708
Da
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Monoisotopic Mass: |
500.184429
Da
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Systematic Name: |
[(10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
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SMILES: |
CCC(=O)O[C@]3(C(=O)SCF)[C@H](C)CC2C4CC(F)/C1=C/C(=O)\C=C/[C@]1(C)C4(F)[C@@H](O)C[C@@]23C
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InChI: |
InChI=1/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18?,19+,22+,23+,24?,25+/m1/s1
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InChIKey: |
WMWTYOKRWGGJOA-HLJZTEGPBP
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LogP: |
ACD/LogP:
3.73
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
3.73
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ACD/LogD (pH 7.4): |
3.73
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
105.97
Å2
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Index of Refraction: |
1.555
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Molar Refractivity: |
121.14
cm3
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Molar Volume: |
377
cm3
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Polarizability: |
48.02
10-24cm3
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Surface Tension: |
48
dyne/cm
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Density: |
1.32
g/cm3
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Flash Point: |
297.5
°C
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Enthalpy of Vaporization: |
97.97
kJ/mol
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Boiling Point: |
568.3
°C at 760 mmHg
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Vapour Pressure: |
2.79E-15
mmHg at 25°C
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