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[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

PubChem CID: 44634613

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Compound Synonyms CHEMBL4160728, BRD-K63258951-001-01-0
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 957.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Nih Violation True
Prediction Hob 0.0
Xlogp 0.8
Is Pains False
Molecular Formula C25H32O9
Prediction Swissadme 0.0
Inchi Key LVPAEFGBCPIOTJ-MKSORHJOSA-N
Fcsp3 0.56
Rotatable Bond Count 6.0
Compound Name [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 476.205
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 476.205
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 476.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 3.0
Esol -2.9024364000000014
Inchi InChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5-,17-7+/t18-,19+,20+,21-,25+/m0/s1
Smiles C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C/3=C/C[C@@H]1OC(=O)[C@@](C3)(C(C)C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
Defined Bond Stereocenter Count 3.0

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