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Epifriedelanol acetate

PubChem CID: 13688748

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Compound Synonyms Epifriedelanol acetate, 2259-07-6, [(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate, 3beta-acetoxyfriedelane, SCHEMBL14817407, AKOS032948767, HY-122960, CS-0090721
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 846.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Prediction Hob 1.0
Xlogp 10.7
Molecular Formula C32H54O2
Prediction Swissadme 0.0
Inchi Key NXKDUDYUASKXAY-CSVRJXMTSA-N
Fcsp3 0.96875
Logs -7.272
Rotatable Bond Count 2.0
Logd 5.643
Compound Name Epifriedelanol acetate
Prediction Hob Swissadme 0.0
Exact Mass 470.412
Formal Charge 0.0
Monoisotopic Mass 470.412
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 470.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -9.342648400000003
Inchi InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1
Smiles C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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