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(1R,2S,6R,9S,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

PubChem CID: 101687687

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Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 707.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2S,6R,9S,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Prediction Hob 1.0
Xlogp 5.3
Molecular Formula C27H43NO2
Prediction Swissadme 0.0
Inchi Key MWBJDDYEYGDWCZ-DZBYKOEHSA-N
Fcsp3 0.9629629629629628
Logs -4.719
Rotatable Bond Count 0.0
Logd 4.863
Compound Name (1R,2S,6R,9S,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
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 12.0
Total Bond Stereocenter Count 0.0
Esol -5.718405200000001
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/h15-25,29H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20-,21+,22-,23+,24-,25+,27-/m1/s1
Smiles C[C@@H]1CC[C@H]2C([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

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