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10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

PubChem CID: 11968824

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Prediction Swissadme 0.0
Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 13.0
Inchi Key PUNXWVNJOCAGCC-BRWJMLTHSA-N
Fcsp3 0.9814814814814816
Rotatable Bond Count 12.0
Heavy Atom Count 77.0
Compound Name 10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 1104.57
Formal Charge 0.0
Monoisotopic Mass 1104.57
Isotope Atom Count 0.0
Molecular Complexity 2110.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1105.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name 10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.453405000000002
Inchi InChI=1S/C54H88O23/c1-23-32(60)36(64)39(67)44(70-23)76-42-38(66)34(62)25(19-56)72-46(42)77-43-41(75-45-40(68)37(65)33(61)24(18-55)71-45)35(63)26(20-57)73-47(43)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h21,23-47,55-57,59-68H,8-20,22H2,1-7H3/t23-,24+,25+,26+,27?,28?,29?,30?,31?,32+,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,49?,50?,51?,52?,53?,54?/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O)O)O)O
Xlogp -0.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C54H88O23

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