(2R,3R,4R,5S,6S)-6-[[(3R,4S,4aS,6aR,6bS,8aS,9R,11R,12aS,14aS,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 162904279
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-6-[[(3R,4S,4aS,6aR,6bS,8aS,9R,11R,12aS,14aS,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C42H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIJCFTPYTWDAAN-ZYIKVBSGSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.314 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.857 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[[(3R,4S,4aS,6aR,6bS,8aS,9R,11R,12aS,14aS,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.650344200000006 |
| Inchi | InChI=1S/C42H68O15/c1-37(18-44)15-21-20-7-8-24-39(3)11-10-26(40(4,19-45)23(39)9-12-42(24,6)41(20,5)14-13-38(21,2)25(46)16-37)55-36-33(30(50)29(49)32(56-36)34(52)53)57-35-31(51)28(48)27(47)22(17-43)54-35/h7,21-33,35-36,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23-,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,35+,36-,37+,38-,39+,40+,41+,42+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Flexuosus (Plant) Rel Props:Source_db:cmaup_ingredients