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Cabraleone

PubChem CID: 21625900

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Compound Synonyms cabraleone, 35761-54-7, ocotillone, Ocotillone-, N263H3VAJ6, CHEBI:70464, Dammaran-3-one, 20,24-epoxy-25-hydroxy-, (24S)-, (24S)-20,24-Epoxy-25-hydroxydammaran-3-one, (24S)-25-hydroxy-20,24-epoxydammaran-3-one, (24S)-20,24-Epoxy-25-hydroxy-5alpha-dammaran-3-one, (5R,8R,9R,10R,13R,14R,17S)-17-((2S,5S)-5-(1-Hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 17-(5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, (5R,8R,9R,10R,13R,14R,17S)-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, 17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (24S)-20,24-Epoxy-25-hydroxydammaran-3-one, Cabraleone, UNII-N263H3VAJ6, CHEMBL224481, SCHEMBL4197134, HY-N2980, AKOS032962212, FS-9794, DA-48638, CS-0023630, Q27138801
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 830.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Prediction Hob 1.0
Xlogp 6.9
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key XSQYWMLMQVUWSF-FXFLHSNUSA-N
Fcsp3 0.9666666666666668
Logs -5.155
Rotatable Bond Count 2.0
Logd 4.997
Compound Name Cabraleone
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.918007400000002
Inchi InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1
Smiles C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0