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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-[5-methyl-1-[(2R,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]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

PubChem CID: 11968579

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Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1940.0
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-[5-methyl-1-[(2R,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]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C53H88O22
Prediction Swissadme 0.0
Inchi Key HBTODKWWQKMJQW-YBAKVSCASA-N
Fcsp3 0.9433962264150944
Logs -3.105
Rotatable Bond Count 16.0
Logd 1.932
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-[5-methyl-1-[(2R,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]oxyhex-4-enyl]-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 1076.58
Formal Charge 0.0
Monoisotopic Mass 1076.58
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1077.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.822143000000006
Inchi InChI=1S/C53H88O22/c1-23(2)9-8-10-27(70-47-43(66)40(63)37(60)30(73-47)21-68-46-42(65)38(61)34(57)24(3)69-46)25-13-16-51(6)26(25)11-12-32-52(51,7)17-14-31-50(4,5)33(15-18-53(31,32)22-56)74-49-45(41(64)36(59)29(20-55)72-49)75-48-44(67)39(62)35(58)28(19-54)71-48/h9,22,24-49,54-55,57-67H,8,10-21H2,1-7H3/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?/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(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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