3-epidehydrotuMulosic acid
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3-epidehydrotuMulosic acid
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CAS No:
167775-54-4
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Formula:
C31H48O4
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Chemical Name:
3-epidehydrotuMulosic acid
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Synonyms:
3-epidehydrotumulosic acid;CHEMBL465312;ZINC40880639;(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
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CAS No:
Characteristics
77.8
7.15
1.11±0.1 g/cm3(Predicted)
236-239 °C
621.7±55.0 °C(Predicted)
343.8±28.0 °C
1.560
Computed Properties
Molecular Weight:484.7
XLogP3:6.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:484.35526001
Monoisotopic Mass:484.35526001
Topological Polar Surface Area:77.8
Heavy Atom Count:35
Complexity:957
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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