(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-13-methoxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 24770163
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| Compound Synonyms | CHEMBL412955 |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Uniprot Id | P08183 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-13-methoxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C43H68O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSIITKWHWXIOEY-JRULUGAOSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -3.37 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.064 |
| Compound Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-13-methoxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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 | 856.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.446 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.650900000000002 |
| Inchi | InChI=1S/C43H68O17/c1-38(37(54)56-7)10-12-43(36(52)53)13-11-41(4)20(21(43)15-38)14-23(55-6)32-39(2)16-22(46)33(40(3,19-45)26(39)8-9-42(32,41)5)60-34-30(50)28(48)25(18-57-34)59-35-31(51)29(49)27(47)24(17-44)58-35/h14,21-35,44-51H,8-13,15-19H2,1-7H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-,41+,42+,43-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)OC)[C@@H]2C1)C)C(=O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
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