This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

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

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2110.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp -0.7
Is Pains False
Molecular Formula C54H88O23
Prediction Swissadme 0.0
Inchi Key PUNXWVNJOCAGCC-BRWJMLTHSA-N
Fcsp3 0.9814814814814816
Rotatable Bond Count 12.0
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
Brenk Violation True
Monoisotopic Mass 1104.57
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1105.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home