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Lucialdehyde B

PubChem CID: 10343868

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Compound Synonyms lucialdehyde B, CHEBI:66593, (24E)-3,7-dioxolanosta-8,24-dien-26-al, 480439-84-7, (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal, (E,6R)-2-methyl-6-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-2-enal, CHEMBL463372, AKOS040761997, HY-125664, CS-0092946, Q27135208
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 936.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal
Prediction Hob 0.0
Xlogp 6.3
Molecular Formula C30H44O3
Prediction Swissadme 0.0
Inchi Key KZOBOICRKKYGAQ-GOUGDUPLSA-N
Fcsp3 0.7666666666666667
Logs -5.534
Rotatable Bond Count 5.0
Logd 4.772
Compound Name Lucialdehyde B
Prediction Hob Swissadme 0.0
Exact Mass 452.329
Formal Charge 0.0
Monoisotopic Mass 452.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 452.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -6.285609800000001
Inchi InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
Smiles C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0