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Ebeienine

PubChem CID: 365430

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Compound Synonyms Ebeienine, NSC633055, (6R,17R,20S,23R)-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacos-2(11)-ene-17,20-diol, (6R,17R,20S,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol, NSC-633055, 123116-14-3
Topological Polar Surface Area 43.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 732.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (6R,17R,20S,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C27H43NO2
Prediction Swissadme 0.0
Inchi Key OEJGVNMSFPGDPP-BTWDJTBWSA-N
Fcsp3 0.925925925925926
Logs -5.033
Rotatable Bond Count 0.0
Logd 4.381
Compound Name Ebeienine
Prediction Hob Swissadme 0.0
Exact Mass 413.329
Formal Charge 0.0
Monoisotopic Mass 413.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 413.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -4.987605200000001
Inchi InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16?,17+,19?,20?,21?,23?,24?,25?,26-,27-/m1/s1
Smiles C[C@@H]1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)C[C@H](C6[C@@]5(CC[C@@H](C6)O)C)O)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

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