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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 6325313

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Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1930.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C53H90O21
Prediction Swissadme 0.0
Inchi Key XTDZKFZZAQRWGE-YCQLJQLHSA-N
Fcsp3 0.9622641509433962
Logs -4.442
Rotatable Bond Count 14.0
Logd 4.086
Compound Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1062.6
Formal Charge 0.0
Monoisotopic Mass 1062.6
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1063.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -6.037548400000005
Inchi InChI=1S/C53H90O21/c1-23(2)11-10-15-53(9,74-47-43(66)39(62)37(60)29(71-47)22-68-45-42(65)38(61)34(57)24(3)69-45)25-12-17-52(8)33(25)26(55)19-31-50(6)16-14-32(49(4,5)30(50)13-18-51(31,52)7)72-48-44(40(63)36(59)28(20-54)70-48)73-46-41(64)35(58)27(56)21-67-46/h11,24-48,54-66H,10,12-22H2,1-9H3/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-,50?,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(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(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](CO8)O)O)O)C)C)O)C)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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