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[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 24879406

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Compound Synonyms CHEMBL500762
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 932.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C28H40O14
Prediction Swissadme 0.0
Inchi Key ZPXRVNRKZYBYHR-CRIMJPFASA-N
Fcsp3 0.6785714285714286
Logs -2.921
Rotatable Bond Count 10.0
Logd 0.622
Compound Name [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 600.242
Formal Charge 0.0
Monoisotopic Mass 600.242
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 600.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.9402210857142896
Inchi InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1
Smiles CC1=CC[C@@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0