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3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

PubChem CID: 5317944

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Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1990.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C54H90O22
Prediction Swissadme 0.0
Inchi Key OIICKOUPTAFGTH-QVKNDMTOSA-N
Fcsp3 0.9444444444444444
Logs -3.234
Rotatable Bond Count 16.0
Logd 2.076
Compound Name 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 1090.59
Formal Charge 0.0
Monoisotopic Mass 1090.59
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1091.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -6.022510400000006
Inchi InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)30(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)27-13-17-51(6)26(27)11-12-32-52(51,7)18-14-31-50(4,5)33(15-19-54(31,32)23-57)74-49-45(41(65)36(60)29(21-56)72-49)75-47-43(67)39(63)35(59)28(20-55)71-47/h10,23,25-49,55-56,58-68H,9,11-22H2,1-8H3/t25-,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)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C=O)C)C)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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