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Germidine

PubChem CID: 90478953

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Compound Synonyms Germidine, Germidin, Germidine (alkaloid), UNII-966H80OZVS, 966H80OZVS, BRN 0073452, 4-21-00-06802 (Beilstein Handbook Reference), 465-77-0, Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 3-acetate 15-(+-)-2-methylbutyrate), ((1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-13-yl) (2R)-2-methylbutanoate, (1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.0,.0,.0,.0,.0,)hexacosan-13-yl (2R)-2-methylbutanoic acid, (1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-13-yl (2R)-2-methylbutanoic acid, [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate, NS00094316, Q27271870, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-ACETATE 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
Prediction Hob 0.0
Xlogp 1.5
Molecular Formula C34H53NO10
Prediction Swissadme 0.0
Inchi Key OPCXCFMPHIBOMS-ROYCHNIZSA-N
Fcsp3 0.9411764705882352
Logs -3.674
Rotatable Bond Count 6.0
Logd 1.407
Compound Name Germidine
Prediction Hob Swissadme 0.0
Exact Mass 635.367
Formal Charge 0.0
Monoisotopic Mass 635.367
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 635.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -4.330929000000002
Inchi InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34+/m0/s1
Smiles CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)C)O)C)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0