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(1R,2R,6S,7S,8R,10S,11R,12R,16S,18R)-16-acetyl-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3E)-nona-1,3-dienyl]-9,15,19-trioxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

PubChem CID: 5321819

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Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1140.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,2R,6S,7S,8R,10S,11R,12R,16S,18R)-16-acetyl-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3E)-nona-1,3-dienyl]-9,15,19-trioxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Prediction Hob 0.0
Xlogp 2.6
Molecular Formula C30H40O8
Prediction Swissadme 0.0
Inchi Key KIAQSEPNAWBZHS-AVRYUORJSA-N
Fcsp3 0.7333333333333333
Logs -3.692
Rotatable Bond Count 8.0
Logd 2.649
Compound Name (1R,2R,6S,7S,8R,10S,11R,12R,16S,18R)-16-acetyl-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3E)-nona-1,3-dienyl]-9,15,19-trioxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Prediction Hob Swissadme 0.0
Exact Mass 528.272
Formal Charge 0.0
Monoisotopic Mass 528.272
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 528.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 2.0
Esol -4.259080400000002
Inchi InChI=1S/C30H40O8/c1-5-6-7-8-9-10-11-12-26-15-20-22-24-28(16-31,36-24)25(34)29(35)21(13-17(2)23(29)33)30(22,38-26)18(3)14-27(20,37-26)19(4)32/h9-13,18,20-22,24-25,31,34-35H,5-8,14-16H2,1-4H3/b10-9+,12-11-/t18-,20-,21-,22-,24+,25-,26?,27-,28+,29-,30+/m1/s1
Smiles CCCCC/C=C/C=C\C12C[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
Nring 6.0
Defined Bond Stereocenter Count 2.0

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