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(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

PubChem CID: 11968568

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Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1980.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C54H92O22
Prediction Swissadme 0.0
Inchi Key ZEHLVDXLPKETHL-VBFCPHLJSA-N
Fcsp3 0.9629629629629628
Logs -3.751
Rotatable Bond Count 15.0
Logd 2.333
Compound Name (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1092.61
Formal Charge 0.0
Monoisotopic Mass 1092.61
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1093.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 1.0
Esol -5.294609600000008
Inchi InChI=1S/C54H92O22/c1-23(20-55)11-10-15-54(9,76-49-45(68)41(64)37(60)29(74-49)22-70-47-43(66)39(62)35(58)25(3)72-47)26-12-17-53(8)33(26)27(56)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)75-48-44(67)40(63)36(59)28(73-48)21-69-46-42(65)38(61)34(57)24(2)71-46/h11,24-49,55-68H,10,12-22H2,1-9H3/b23-11+/t24-,25-,26?,27?,28+,29+,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,51?,52?,53?,54?/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CC/C=C(\C)/CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)O)O)C)O)C)C)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 1.0

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