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

PubChem CID: 101400593

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Topological Polar Surface Area 43.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 667.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2S,6R,9S,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Prediction Hob 1.0
Xlogp 5.5
Molecular Formula C27H45NO2
Prediction Swissadme 0.0
Inchi Key NEMWYOKGHGSVSC-HUWNABEFSA-N
Fcsp3 1.0
Logs -5.009
Rotatable Bond Count 0.0
Logd 5.164
Compound Name (1R,2S,6R,9S,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Prediction Hob Swissadme 0.0
Exact Mass 415.345
Formal Charge 0.0
Monoisotopic Mass 415.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 415.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -5.907304400000001
Inchi InChI=1S/C27H45NO2/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/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-/m1/s1
Smiles C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

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