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(-)-Garcinialiptone A

PubChem CID: 46209649

Connections displayed (default: 10).
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Compound Synonyms (-)-Garcinialiptone A, CHEMBL1098251
Topological Polar Surface Area 109.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1340.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1S,3R,5S,7R,8S)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-3-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)adamantane-2,4,9-trione
Prediction Hob 0.0
Xlogp 9.5
Molecular Formula C38H48O6
Prediction Swissadme 0.0
Inchi Key DKHLFUGLTCKVOA-HXBTULIHSA-N
Fcsp3 0.5263157894736842
Logs -4.745
Rotatable Bond Count 11.0
Logd 5.409
Compound Name (-)-Garcinialiptone A
Prediction Hob Swissadme 0.0
Exact Mass 600.345
Formal Charge 0.0
Monoisotopic Mass 600.345
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 600.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -8.918544290909093
Inchi InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h13-15,17-18,26-28,39-40H,1,7,11-12,16,19-20H2,2-6,8-10H3/t26?,27-,28+,36+,37-,38-/m0/s1
Smiles CC(=CC[C@@]12C(=O)[C@]3(C[C@@H](C1(C)C)[C@@H]([C@](C3=O)(C2=O)C(=O)C4=CC(=C(C=C4)O)O)C=C(C)C)CC(CCC(=C)C)C(=C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0