(4aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 23304584
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (4aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C42H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZIQZLSHACGNHX-KXTMXAMMSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (4aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.929156600000002 |
| Inchi | InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25?,26?,27-,28+,29+,30+,31+,32+,33+,34-,35-,39-,40?,41+,42-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients