(2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 11968299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJQIRMNRIITJJA-UCUUBXCKSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -5.247 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.753 |
| Compound Name | (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.762151200000005 |
| Inchi | InChI=1S/C42H66O14/c1-37(2)25-8-11-42(7)33(22(45)16-20-21-17-39(4,36(51)52)13-12-38(21,3)14-15-41(20,42)6)40(25,5)10-9-26(37)55-35-31(50)32(28(47)24(19-44)54-35)56-34-30(49)29(48)27(46)23(18-43)53-34/h16,21,23-35,43-44,46-50H,8-15,17-19H2,1-7H3,(H,51,52)/t21?,23-,24-,25?,26?,27-,28-,29+,30-,31-,32+,33?,34+,35+,38-,39+,40+,41?,42-/m1/s1 |
| Smiles | C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)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)C)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients