(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 21592402
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C42H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOLHSDQNDXNFPE-DWNPHUOJSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.461 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 796.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.845650400000003 |
| Inchi | InChI=1S/C42H68O14/c1-37(2)14-15-42(19-44)21(16-37)20-8-9-24-39(5)12-11-26(38(3,4)23(39)10-13-40(24,6)41(20,7)17-25(42)45)54-36-31(50)32(30(49)33(56-36)34(51)52)55-35-29(48)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33-,35-,36+,39-,40+,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)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 Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients