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Picropodophyllin-4-O-

PubChem CID: 10919696

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Compound Synonyms Picropodophyllin-4-O-, A-D-glucopyranosyl-(1 inverted exclamation marku6)-, A-D-glucopyranoside, CHEMBL1778164, HY-N12035, CS-0890747, Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside, 619296-83-2
Topological Polar Surface Area 251.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (5R,5aR,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C34H42O18
Prediction Swissadme 0.0
Inchi Key XHMZLRFGDPKVBR-FXQJJEIKSA-N
Fcsp3 0.6176470588235294
Logs -2.044
Rotatable Bond Count 10.0
Logd -0.088
Compound Name Picropodophyllin-4-O-, A-D-glucopyranosyl-(1 inverted exclamation marku6)-, A-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 738.237
Formal Charge 0.0
Monoisotopic Mass 738.237
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 738.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -2.840759630769235
Inchi InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33+,34-/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0